data_4222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4222 _Entry.Title ; High-Resolution Solution Structure of a Sweet Protein Single-Chain Monellin (SCM) determined by Nuclear Magnetic Resonance Spectroscopy and Dynamical Simulated Annealing Calculations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-06 _Entry.Accession_date 1998-08-06 _Entry.Last_release_date 2000-05-01 _Entry.Original_release_date 2000-05-01 _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 Seok-Yong Lee . . . 4222 2 Jung-Hoon Lee . . . 4222 3 Ho-Jin Chang . . . 4222 4 JM Cho . . . 4222 5 Jin-Won Jung . . . 4222 6 Weontae Lee . . . 4222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 86 4222 '1H chemical shifts' 513 4222 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 . . 2000-05-01 1998-08-06 original author . 4222 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4222 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99155206 _Citation.DOI . _Citation.PubMed_ID 10029527 _Citation.Full_citation . _Citation.Title ; Solution structure of a sweet protein single-chain monellin determined by nuclear magnetic resonance and dynamical simulated annealing calculations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _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 2340 _Citation.Page_last 2346 _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 Seok-Yong Lee . . . 4222 1 2 Jung-Hoon Lee . . . 4222 1 3 Ho-Jin Chang . . . 4222 1 4 JM Cho . . . 4222 1 5 Jin-Won Jung . . . 4222 1 6 Weontae Lee . . . 4222 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha/beta motif' 4222 1 'sweet protein' 4222 1 'sweet receptor binding' 4222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_monellin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_monellin _Assembly.Entry_ID 4222 _Assembly.ID 1 _Assembly.Name monellin _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 reported' _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 4222 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 monellin 1 $monellin . . . native . . . . . 4222 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1MNL . 'High-Resolution Solution Structure Of A Sweet Protein Single-Chain Monellin' . . . . 4222 1 yes PDB 1MOL . 'Chain A, Monellin (Single-Chain, Fused)' . . . . 4222 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID monellin abbreviation 4222 1 monellin system 4222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_monellin _Entity.Sf_category entity _Entity.Sf_framecode monellin _Entity.Entry_ID 4222 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name monellin _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 ; GEWEIIDIGPFTQNLGKFAV DEENKIGQYGRLTFNKVIRP CMKKTIYENEREIKGYEYQL YVYASDKLFRADISEDYKTR GRKLLRFNGPVPPP ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 BMRB 4638 . "MNEI SWEET PROTEIN RELATED TO MONELLIN" . . . . . 102.13 96 97.92 97.92 4.41e-59 . . . . 4222 1 2 no PDB 1FA3 . "Solution Structure Of Mnei, A Sweet Protein" . . . . . 102.13 96 97.92 97.92 4.41e-59 . . . . 4222 1 3 no PDB 1FUW . "Solution Structure And Backbone Dynamics Of A Double Mutant Single-Chain Monellin(Scm) Determined By Nuclear Magnetic Resonance" . . . . . 96.81 91 97.80 100.00 2.07e-57 . . . . 4222 1 4 no PDB 1IV7 . "Crystal Structure Of Single Chain Monellin" . . . . . 102.13 96 97.92 97.92 4.41e-59 . . . . 4222 1 5 no PDB 1KRL . "Crystal Structure Of Racemic Dl-Monellin In P-1" . . . . . 51.06 50 100.00 100.00 1.18e-25 . . . . 4222 1 6 no PDB 1MNL . "High-Resolution Solution Structure Of A Sweet Protein Single-Chain Monellin (Scm) Determined By Nuclear Magnetic Resonance Spec" . . . . . 100.00 94 100.00 100.00 3.43e-61 . . . . 4222 1 7 no PDB 1MOL . "Two Crystal Structures Of A Potently Sweet Protein: Natural Monellin At 2.75 Angstroms Resolution And Single-Chain Monellin At " . . . . . 100.00 94 100.00 100.00 3.43e-61 . . . . 4222 1 8 no PDB 2O9U . "Monellin (Mnei) At 1.15 Resolution" . . . . . 102.13 97 97.92 97.92 3.57e-59 . . . . 4222 1 9 no PDB 3MON . "Crystal Structures Of Two Intensely Sweet Proteins" . . . . . 53.19 50 100.00 100.00 3.91e-27 . . . . 4222 1 10 no PDB 4MON . "Orthorhombic Monellin" . . . . . 53.19 50 100.00 100.00 3.91e-27 . . . . 4222 1 11 no GB AAG21344 . "monellin [synthetic construct]" . . . . . 100.00 93 97.87 97.87 5.40e-58 . . . . 4222 1 12 no GB AFF58925 . "monellin [synthetic construct]" . . . . . 102.13 97 97.92 97.92 3.57e-59 . . . . 4222 1 13 no PRF 761801B . "monellin B" . . . . . 53.19 50 100.00 100.00 3.91e-27 . . . . 4222 1 14 no SP P02882 . "RecName: Full=Monellin chain B; AltName: Full=Monellin chain II" . . . . . 51.06 50 100.00 100.00 1.18e-25 . . . . 4222 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID monellin abbreviation 4222 1 monellin common 4222 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 . GLY . 4222 1 2 . GLU . 4222 1 3 . TRP . 4222 1 4 . GLU . 4222 1 5 . ILE . 4222 1 6 . ILE . 4222 1 7 . ASP . 4222 1 8 . ILE . 4222 1 9 . GLY . 4222 1 10 . PRO . 4222 1 11 . PHE . 4222 1 12 . THR . 4222 1 13 . GLN . 4222 1 14 . ASN . 4222 1 15 . LEU . 4222 1 16 . GLY . 4222 1 17 . LYS . 4222 1 18 . PHE . 4222 1 19 . ALA . 4222 1 20 . VAL . 4222 1 21 . ASP . 4222 1 22 . GLU . 4222 1 23 . GLU . 4222 1 24 . ASN . 4222 1 25 . LYS . 4222 1 26 . ILE . 4222 1 27 . GLY . 4222 1 28 . GLN . 4222 1 29 . TYR . 4222 1 30 . GLY . 4222 1 31 . ARG . 4222 1 32 . LEU . 4222 1 33 . THR . 4222 1 34 . PHE . 4222 1 35 . ASN . 4222 1 36 . LYS . 4222 1 37 . VAL . 4222 1 38 . ILE . 4222 1 39 . ARG . 4222 1 40 . PRO . 4222 1 41 . CYS . 4222 1 42 . MET . 4222 1 43 . LYS . 4222 1 44 . LYS . 4222 1 45 . THR . 4222 1 46 . ILE . 4222 1 47 . TYR . 4222 1 48 . GLU . 4222 1 49 . ASN . 4222 1 50 . GLU . 4222 1 51 . ARG . 4222 1 52 . GLU . 4222 1 53 . ILE . 4222 1 54 . LYS . 4222 1 55 . GLY . 4222 1 56 . TYR . 4222 1 57 . GLU . 4222 1 58 . TYR . 4222 1 59 . GLN . 4222 1 60 . LEU . 4222 1 61 . TYR . 4222 1 62 . VAL . 4222 1 63 . TYR . 4222 1 64 . ALA . 4222 1 65 . SER . 4222 1 66 . ASP . 4222 1 67 . LYS . 4222 1 68 . LEU . 4222 1 69 . PHE . 4222 1 70 . ARG . 4222 1 71 . ALA . 4222 1 72 . ASP . 4222 1 73 . ILE . 4222 1 74 . SER . 4222 1 75 . GLU . 4222 1 76 . ASP . 4222 1 77 . TYR . 4222 1 78 . LYS . 4222 1 79 . THR . 4222 1 80 . ARG . 4222 1 81 . GLY . 4222 1 82 . ARG . 4222 1 83 . LYS . 4222 1 84 . LEU . 4222 1 85 . LEU . 4222 1 86 . ARG . 4222 1 87 . PHE . 4222 1 88 . ASN . 4222 1 89 . GLY . 4222 1 90 . PRO . 4222 1 91 . VAL . 4222 1 92 . PRO . 4222 1 93 . PRO . 4222 1 94 . PRO . 4222 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4222 1 . GLU 2 2 4222 1 . TRP 3 3 4222 1 . GLU 4 4 4222 1 . ILE 5 5 4222 1 . ILE 6 6 4222 1 . ASP 7 7 4222 1 . ILE 8 8 4222 1 . GLY 9 9 4222 1 . PRO 10 10 4222 1 . PHE 11 11 4222 1 . THR 12 12 4222 1 . GLN 13 13 4222 1 . ASN 14 14 4222 1 . LEU 15 15 4222 1 . GLY 16 16 4222 1 . LYS 17 17 4222 1 . PHE 18 18 4222 1 . ALA 19 19 4222 1 . VAL 20 20 4222 1 . ASP 21 21 4222 1 . GLU 22 22 4222 1 . GLU 23 23 4222 1 . ASN 24 24 4222 1 . LYS 25 25 4222 1 . ILE 26 26 4222 1 . GLY 27 27 4222 1 . GLN 28 28 4222 1 . TYR 29 29 4222 1 . GLY 30 30 4222 1 . ARG 31 31 4222 1 . LEU 32 32 4222 1 . THR 33 33 4222 1 . PHE 34 34 4222 1 . ASN 35 35 4222 1 . LYS 36 36 4222 1 . VAL 37 37 4222 1 . ILE 38 38 4222 1 . ARG 39 39 4222 1 . PRO 40 40 4222 1 . CYS 41 41 4222 1 . MET 42 42 4222 1 . LYS 43 43 4222 1 . LYS 44 44 4222 1 . THR 45 45 4222 1 . ILE 46 46 4222 1 . TYR 47 47 4222 1 . GLU 48 48 4222 1 . ASN 49 49 4222 1 . GLU 50 50 4222 1 . ARG 51 51 4222 1 . GLU 52 52 4222 1 . ILE 53 53 4222 1 . LYS 54 54 4222 1 . GLY 55 55 4222 1 . TYR 56 56 4222 1 . GLU 57 57 4222 1 . TYR 58 58 4222 1 . GLN 59 59 4222 1 . LEU 60 60 4222 1 . TYR 61 61 4222 1 . VAL 62 62 4222 1 . TYR 63 63 4222 1 . ALA 64 64 4222 1 . SER 65 65 4222 1 . ASP 66 66 4222 1 . LYS 67 67 4222 1 . LEU 68 68 4222 1 . PHE 69 69 4222 1 . ARG 70 70 4222 1 . ALA 71 71 4222 1 . ASP 72 72 4222 1 . ILE 73 73 4222 1 . SER 74 74 4222 1 . GLU 75 75 4222 1 . ASP 76 76 4222 1 . TYR 77 77 4222 1 . LYS 78 78 4222 1 . THR 79 79 4222 1 . ARG 80 80 4222 1 . GLY 81 81 4222 1 . ARG 82 82 4222 1 . LYS 83 83 4222 1 . LEU 84 84 4222 1 . LEU 85 85 4222 1 . ARG 86 86 4222 1 . PHE 87 87 4222 1 . ASN 88 88 4222 1 . GLY 89 89 4222 1 . PRO 90 90 4222 1 . VAL 91 91 4222 1 . PRO 92 92 4222 1 . PRO 93 93 4222 1 . PRO 94 94 4222 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 4222 _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 $monellin . 3457 organism . 'Dioscoreophyllum cumminsii' 'Serendipity Berry' . . Eukaryota . Dioscoreophyllum cumminsii . . . . . . . . . . . . . . . . . . . . . 4222 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 4222 _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 $monellin . 'recombinant technology' 'Saccharomyces cerevisiae' 'baker's yeast' . . Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . . . 4222 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4222 _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 monellin . . . 1 $monellin . . . . . mM . . . . 4222 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4222 _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 7.0 . n/a 4222 1 temperature 298 . K 4222 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4222 _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 4222 _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 Bruker DMX . 600 . . . 4222 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 4222 _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 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 2 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 4 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 5 '1H-15N HMQC-J' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 7 '1H-15N HOHAHA-HMQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4222 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N HMQC-J' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4222 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-15N HOHAHA-HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.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 4222 _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 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4222 1 N 15 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4222 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4222 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 4222 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 2 2 GLU N N 15 118.72 . . . . . . . . . . . 4222 1 2 . 1 1 2 2 GLU H H 1 8.26 . . . . . . . . . . . 4222 1 3 . 1 1 2 2 GLU HA H 1 4.23 . . . . . . . . . . . 4222 1 4 . 1 1 2 2 GLU HB2 H 1 0.83 . . . . . . . . . . . 4222 1 5 . 1 1 2 2 GLU HB3 H 1 0.83 . . . . . . . . . . . 4222 1 6 . 1 1 3 3 TRP N N 15 118.82 . . . . . . . . . . . 4222 1 7 . 1 1 3 3 TRP H H 1 8.20 . . . . . . . . . . . 4222 1 8 . 1 1 3 3 TRP HA H 1 4.70 . . . . . . . . . . . 4222 1 9 . 1 1 3 3 TRP HB2 H 1 3.00 . . . . . . . . . . . 4222 1 10 . 1 1 3 3 TRP HB3 H 1 3.00 . . . . . . . . . . . 4222 1 11 . 1 1 3 3 TRP HD1 H 1 7.22 . . . . . . . . . . . 4222 1 12 . 1 1 3 3 TRP HE1 H 1 10.10 . . . . . . . . . . . 4222 1 13 . 1 1 4 4 GLU N N 15 123.00 . . . . . . . . . . . 4222 1 14 . 1 1 4 4 GLU H H 1 9.41 . . . . . . . . . . . 4222 1 15 . 1 1 4 4 GLU HA H 1 4.80 . . . . . . . . . . . 4222 1 16 . 1 1 4 4 GLU HB2 H 1 1.98 . . . . . . . . . . . 4222 1 17 . 1 1 4 4 GLU HB3 H 1 1.98 . . . . . . . . . . . 4222 1 18 . 1 1 4 4 GLU HG2 H 1 2.30 . . . . . . . . . . . 4222 1 19 . 1 1 4 4 GLU HG3 H 1 2.30 . . . . . . . . . . . 4222 1 20 . 1 1 5 5 ILE N N 15 121.25 . . . . . . . . . . . 4222 1 21 . 1 1 5 5 ILE H H 1 9.20 . . . . . . . . . . . 4222 1 22 . 1 1 5 5 ILE HA H 1 4.82 . . . . . . . . . . . 4222 1 23 . 1 1 5 5 ILE HG12 H 1 0.95 . . . . . . . . . . . 4222 1 24 . 1 1 5 5 ILE HG13 H 1 0.95 . . . . . . . . . . . 4222 1 25 . 1 1 6 6 ILE N N 15 120.22 . . . . . . . . . . . 4222 1 26 . 1 1 6 6 ILE H H 1 8.22 . . . . . . . . . . . 4222 1 27 . 1 1 6 6 ILE HA H 1 4.73 . . . . . . . . . . . 4222 1 28 . 1 1 6 6 ILE HB H 1 2.72 . . . . . . . . . . . 4222 1 29 . 1 1 6 6 ILE HG12 H 1 2.00 . . . . . . . . . . . 4222 1 30 . 1 1 6 6 ILE HG13 H 1 2.00 . . . . . . . . . . . 4222 1 31 . 1 1 6 6 ILE HD11 H 1 2.56 . . . . . . . . . . . 4222 1 32 . 1 1 6 6 ILE HD12 H 1 2.56 . . . . . . . . . . . 4222 1 33 . 1 1 6 6 ILE HD13 H 1 2.56 . . . . . . . . . . . 4222 1 34 . 1 1 7 7 ASP N N 15 120.39 . . . . . . . . . . . 4222 1 35 . 1 1 7 7 ASP H H 1 8.65 . . . . . . . . . . . 4222 1 36 . 1 1 7 7 ASP HA H 1 4.72 . . . . . . . . . . . 4222 1 37 . 1 1 7 7 ASP HB2 H 1 1.40 . . . . . . . . . . . 4222 1 38 . 1 1 7 7 ASP HB3 H 1 1.40 . . . . . . . . . . . 4222 1 39 . 1 1 8 8 ILE N N 15 126.62 . . . . . . . . . . . 4222 1 40 . 1 1 8 8 ILE H H 1 8.60 . . . . . . . . . . . 4222 1 41 . 1 1 8 8 ILE HA H 1 5.21 . . . . . . . . . . . 4222 1 42 . 1 1 8 8 ILE HB H 1 1.50 . . . . . . . . . . . 4222 1 43 . 1 1 8 8 ILE HG12 H 1 0.57 . . . . . . . . . . . 4222 1 44 . 1 1 8 8 ILE HG13 H 1 0.57 . . . . . . . . . . . 4222 1 45 . 1 1 9 9 GLY N N 15 105.93 . . . . . . . . . . . 4222 1 46 . 1 1 9 9 GLY H H 1 8.21 . . . . . . . . . . . 4222 1 47 . 1 1 9 9 GLY HA2 H 1 4.23 . . . . . . . . . . . 4222 1 48 . 1 1 9 9 GLY HA3 H 1 4.23 . . . . . . . . . . . 4222 1 49 . 1 1 10 10 PRO HA H 1 4.46 . . . . . . . . . . . 4222 1 50 . 1 1 10 10 PRO HB2 H 1 2.05 . . . . . . . . . . . 4222 1 51 . 1 1 10 10 PRO HB3 H 1 2.05 . . . . . . . . . . . 4222 1 52 . 1 1 10 10 PRO HG2 H 1 1.97 . . . . . . . . . . . 4222 1 53 . 1 1 10 10 PRO HG3 H 1 1.97 . . . . . . . . . . . 4222 1 54 . 1 1 10 10 PRO HD2 H 1 3.66 . . . . . . . . . . . 4222 1 55 . 1 1 10 10 PRO HD3 H 1 3.66 . . . . . . . . . . . 4222 1 56 . 1 1 11 11 PHE N N 15 120.70 . . . . . . . . . . . 4222 1 57 . 1 1 11 11 PHE H H 1 8.53 . . . . . . . . . . . 4222 1 58 . 1 1 11 11 PHE HA H 1 4.22 . . . . . . . . . . . 4222 1 59 . 1 1 11 11 PHE HB2 H 1 2.10 . . . . . . . . . . . 4222 1 60 . 1 1 11 11 PHE HB3 H 1 2.10 . . . . . . . . . . . 4222 1 61 . 1 1 11 11 PHE HD1 H 1 7.10 . . . . . . . . . . . 4222 1 62 . 1 1 11 11 PHE HD2 H 1 7.10 . . . . . . . . . . . 4222 1 63 . 1 1 12 12 THR N N 15 113.95 . . . . . . . . . . . 4222 1 64 . 1 1 12 12 THR H H 1 7.68 . . . . . . . . . . . 4222 1 65 . 1 1 12 12 THR HA H 1 3.70 . . . . . . . . . . . 4222 1 66 . 1 1 12 12 THR HB H 1 4.23 . . . . . . . . . . . 4222 1 67 . 1 1 12 12 THR HG21 H 1 1.41 . . . . . . . . . . . 4222 1 68 . 1 1 12 12 THR HG22 H 1 1.41 . . . . . . . . . . . 4222 1 69 . 1 1 12 12 THR HG23 H 1 1.41 . . . . . . . . . . . 4222 1 70 . 1 1 13 13 GLN N N 15 121.20 . . . . . . . . . . . 4222 1 71 . 1 1 13 13 GLN H H 1 8.52 . . . . . . . . . . . 4222 1 72 . 1 1 13 13 GLN HA H 1 4.21 . . . . . . . . . . . 4222 1 73 . 1 1 13 13 GLN HB2 H 1 2.63 . . . . . . . . . . . 4222 1 74 . 1 1 13 13 GLN HB3 H 1 2.63 . . . . . . . . . . . 4222 1 75 . 1 1 14 14 ASN N N 15 116.60 . . . . . . . . . . . 4222 1 76 . 1 1 14 14 ASN H H 1 8.00 . . . . . . . . . . . 4222 1 77 . 1 1 14 14 ASN HA H 1 4.20 . . . . . . . . . . . 4222 1 78 . 1 1 14 14 ASN HB2 H 1 2.75 . . . . . . . . . . . 4222 1 79 . 1 1 14 14 ASN HB3 H 1 2.58 . . . . . . . . . . . 4222 1 80 . 1 1 15 15 LEU N N 15 121.67 . . . . . . . . . . . 4222 1 81 . 1 1 15 15 LEU H H 1 7.35 . . . . . . . . . . . 4222 1 82 . 1 1 15 15 LEU HA H 1 3.70 . . . . . . . . . . . 4222 1 83 . 1 1 15 15 LEU HB2 H 1 1.80 . . . . . . . . . . . 4222 1 84 . 1 1 15 15 LEU HB3 H 1 1.80 . . . . . . . . . . . 4222 1 85 . 1 1 15 15 LEU HG H 1 1.00 . . . . . . . . . . . 4222 1 86 . 1 1 15 15 LEU HD11 H 1 0.09 . . . . . . . . . . . 4222 1 87 . 1 1 15 15 LEU HD12 H 1 0.09 . . . . . . . . . . . 4222 1 88 . 1 1 15 15 LEU HD13 H 1 0.09 . . . . . . . . . . . 4222 1 89 . 1 1 15 15 LEU HD21 H 1 0.09 . . . . . . . . . . . 4222 1 90 . 1 1 15 15 LEU HD22 H 1 0.09 . . . . . . . . . . . 4222 1 91 . 1 1 15 15 LEU HD23 H 1 0.09 . . . . . . . . . . . 4222 1 92 . 1 1 16 16 GLY N N 15 106.33 . . . . . . . . . . . 4222 1 93 . 1 1 16 16 GLY H H 1 7.83 . . . . . . . . . . . 4222 1 94 . 1 1 16 16 GLY HA2 H 1 3.38 . . . . . . . . . . . 4222 1 95 . 1 1 16 16 GLY HA3 H 1 3.38 . . . . . . . . . . . 4222 1 96 . 1 1 17 17 LYS N N 15 122.57 . . . . . . . . . . . 4222 1 97 . 1 1 17 17 LYS H H 1 7.40 . . . . . . . . . . . 4222 1 98 . 1 1 17 17 LYS HA H 1 2.90 . . . . . . . . . . . 4222 1 99 . 1 1 17 17 LYS HB2 H 1 1.22 . . . . . . . . . . . 4222 1 100 . 1 1 17 17 LYS HB3 H 1 1.22 . . . . . . . . . . . 4222 1 101 . 1 1 17 17 LYS HG2 H 1 0.78 . . . . . . . . . . . 4222 1 102 . 1 1 17 17 LYS HG3 H 1 0.78 . . . . . . . . . . . 4222 1 103 . 1 1 17 17 LYS HD2 H 1 1.53 . . . . . . . . . . . 4222 1 104 . 1 1 17 17 LYS HD3 H 1 1.53 . . . . . . . . . . . 4222 1 105 . 1 1 17 17 LYS HE2 H 1 2.97 . . . . . . . . . . . 4222 1 106 . 1 1 17 17 LYS HE3 H 1 2.97 . . . . . . . . . . . 4222 1 107 . 1 1 18 18 PHE N N 15 119.19 . . . . . . . . . . . 4222 1 108 . 1 1 18 18 PHE H H 1 7.48 . . . . . . . . . . . 4222 1 109 . 1 1 18 18 PHE HA H 1 4.23 . . . . . . . . . . . 4222 1 110 . 1 1 18 18 PHE HB2 H 1 3.22 . . . . . . . . . . . 4222 1 111 . 1 1 18 18 PHE HB3 H 1 3.22 . . . . . . . . . . . 4222 1 112 . 1 1 19 19 ALA N N 15 119.96 . . . . . . . . . . . 4222 1 113 . 1 1 19 19 ALA H H 1 8.13 . . . . . . . . . . . 4222 1 114 . 1 1 19 19 ALA HA H 1 3.50 . . . . . . . . . . . 4222 1 115 . 1 1 20 20 VAL N N 15 115.94 . . . . . . . . . . . 4222 1 116 . 1 1 20 20 VAL H H 1 7.78 . . . . . . . . . . . 4222 1 117 . 1 1 20 20 VAL HA H 1 2.93 . . . . . . . . . . . 4222 1 118 . 1 1 20 20 VAL HB H 1 2.00 . . . . . . . . . . . 4222 1 119 . 1 1 20 20 VAL HG11 H 1 0.70 . . . . . . . . . . . 4222 1 120 . 1 1 20 20 VAL HG12 H 1 0.70 . . . . . . . . . . . 4222 1 121 . 1 1 20 20 VAL HG13 H 1 0.70 . . . . . . . . . . . 4222 1 122 . 1 1 20 20 VAL HG21 H 1 0.70 . . . . . . . . . . . 4222 1 123 . 1 1 20 20 VAL HG22 H 1 0.70 . . . . . . . . . . . 4222 1 124 . 1 1 20 20 VAL HG23 H 1 0.70 . . . . . . . . . . . 4222 1 125 . 1 1 21 21 ASP N N 15 122.50 . . . . . . . . . . . 4222 1 126 . 1 1 21 21 ASP H H 1 8.59 . . . . . . . . . . . 4222 1 127 . 1 1 21 21 ASP HA H 1 3.82 . . . . . . . . . . . 4222 1 128 . 1 1 22 22 GLU N N 15 118.25 . . . . . . . . . . . 4222 1 129 . 1 1 22 22 GLU H H 1 8.25 . . . . . . . . . . . 4222 1 130 . 1 1 22 22 GLU HA H 1 3.62 . . . . . . . . . . . 4222 1 131 . 1 1 22 22 GLU HB2 H 1 0.92 . . . . . . . . . . . 4222 1 132 . 1 1 22 22 GLU HB3 H 1 0.92 . . . . . . . . . . . 4222 1 133 . 1 1 22 22 GLU HG2 H 1 1.66 . . . . . . . . . . . 4222 1 134 . 1 1 22 22 GLU HG3 H 1 1.34 . . . . . . . . . . . 4222 1 135 . 1 1 23 23 GLU N N 15 123.18 . . . . . . . . . . . 4222 1 136 . 1 1 23 23 GLU H H 1 8.38 . . . . . . . . . . . 4222 1 137 . 1 1 23 23 GLU HA H 1 3.83 . . . . . . . . . . . 4222 1 138 . 1 1 24 24 ASN N N 15 121.55 . . . . . . . . . . . 4222 1 139 . 1 1 24 24 ASN H H 1 8.79 . . . . . . . . . . . 4222 1 140 . 1 1 24 24 ASN HA H 1 4.48 . . . . . . . . . . . 4222 1 141 . 1 1 24 24 ASN HB2 H 1 2.62 . . . . . . . . . . . 4222 1 142 . 1 1 24 24 ASN HB3 H 1 2.82 . . . . . . . . . . . 4222 1 143 . 1 1 25 25 LYS N N 15 118.91 . . . . . . . . . . . 4222 1 144 . 1 1 25 25 LYS H H 1 7.18 . . . . . . . . . . . 4222 1 145 . 1 1 25 25 LYS HA H 1 3.92 . . . . . . . . . . . 4222 1 146 . 1 1 25 25 LYS HB2 H 1 1.84 . . . . . . . . . . . 4222 1 147 . 1 1 25 25 LYS HB3 H 1 1.84 . . . . . . . . . . . 4222 1 148 . 1 1 26 26 ILE N N 15 119.02 . . . . . . . . . . . 4222 1 149 . 1 1 26 26 ILE H H 1 7.21 . . . . . . . . . . . 4222 1 150 . 1 1 26 26 ILE HA H 1 3.73 . . . . . . . . . . . 4222 1 151 . 1 1 26 26 ILE HB H 1 1.87 . . . . . . . . . . . 4222 1 152 . 1 1 26 26 ILE HG12 H 1 1.02 . . . . . . . . . . . 4222 1 153 . 1 1 26 26 ILE HG13 H 1 1.82 . . . . . . . . . . . 4222 1 154 . 1 1 27 27 GLY N N 15 104.24 . . . . . . . . . . . 4222 1 155 . 1 1 27 27 GLY H H 1 8.19 . . . . . . . . . . . 4222 1 156 . 1 1 27 27 GLY HA2 H 1 3.95 . . . . . . . . . . . 4222 1 157 . 1 1 27 27 GLY HA3 H 1 3.70 . . . . . . . . . . . 4222 1 158 . 1 1 28 28 GLN N N 15 119.49 . . . . . . . . . . . 4222 1 159 . 1 1 28 28 GLN H H 1 7.00 . . . . . . . . . . . 4222 1 160 . 1 1 28 28 GLN HA H 1 3.83 . . . . . . . . . . . 4222 1 161 . 1 1 28 28 GLN HB2 H 1 1.60 . . . . . . . . . . . 4222 1 162 . 1 1 28 28 GLN HB3 H 1 1.60 . . . . . . . . . . . 4222 1 163 . 1 1 28 28 GLN HG2 H 1 1.80 . . . . . . . . . . . 4222 1 164 . 1 1 28 28 GLN HG3 H 1 1.80 . . . . . . . . . . . 4222 1 165 . 1 1 29 29 TYR N N 15 116.70 . . . . . . . . . . . 4222 1 166 . 1 1 29 29 TYR H H 1 8.60 . . . . . . . . . . . 4222 1 167 . 1 1 29 29 TYR HA H 1 4.70 . . . . . . . . . . . 4222 1 168 . 1 1 29 29 TYR HB2 H 1 3.38 . . . . . . . . . . . 4222 1 169 . 1 1 29 29 TYR HB3 H 1 3.38 . . . . . . . . . . . 4222 1 170 . 1 1 30 30 GLY N N 15 106.44 . . . . . . . . . . . 4222 1 171 . 1 1 30 30 GLY H H 1 7.26 . . . . . . . . . . . 4222 1 172 . 1 1 30 30 GLY HA2 H 1 4.04 . . . . . . . . . . . 4222 1 173 . 1 1 30 30 GLY HA3 H 1 3.62 . . . . . . . . . . . 4222 1 174 . 1 1 31 31 ARG N N 15 122.80 . . . . . . . . . . . 4222 1 175 . 1 1 31 31 ARG H H 1 8.46 . . . . . . . . . . . 4222 1 176 . 1 1 31 31 ARG HA H 1 3.70 . . . . . . . . . . . 4222 1 177 . 1 1 32 32 LEU N N 15 126.15 . . . . . . . . . . . 4222 1 178 . 1 1 32 32 LEU H H 1 9.45 . . . . . . . . . . . 4222 1 179 . 1 1 32 32 LEU HA H 1 4.80 . . . . . . . . . . . 4222 1 180 . 1 1 32 32 LEU HB2 H 1 1.74 . . . . . . . . . . . 4222 1 181 . 1 1 32 32 LEU HB3 H 1 1.74 . . . . . . . . . . . 4222 1 182 . 1 1 32 32 LEU HG H 1 1.32 . . . . . . . . . . . 4222 1 183 . 1 1 32 32 LEU HD11 H 1 0.80 . . . . . . . . . . . 4222 1 184 . 1 1 32 32 LEU HD12 H 1 0.80 . . . . . . . . . . . 4222 1 185 . 1 1 32 32 LEU HD13 H 1 0.80 . . . . . . . . . . . 4222 1 186 . 1 1 32 32 LEU HD21 H 1 0.80 . . . . . . . . . . . 4222 1 187 . 1 1 32 32 LEU HD22 H 1 0.80 . . . . . . . . . . . 4222 1 188 . 1 1 32 32 LEU HD23 H 1 0.80 . . . . . . . . . . . 4222 1 189 . 1 1 33 33 THR N N 15 117.33 . . . . . . . . . . . 4222 1 190 . 1 1 33 33 THR H H 1 8.43 . . . . . . . . . . . 4222 1 191 . 1 1 33 33 THR HA H 1 4.15 . . . . . . . . . . . 4222 1 192 . 1 1 33 33 THR HB H 1 3.92 . . . . . . . . . . . 4222 1 193 . 1 1 33 33 THR HG21 H 1 0.80 . . . . . . . . . . . 4222 1 194 . 1 1 33 33 THR HG22 H 1 0.80 . . . . . . . . . . . 4222 1 195 . 1 1 33 33 THR HG23 H 1 0.80 . . . . . . . . . . . 4222 1 196 . 1 1 34 34 PHE N N 15 117.67 . . . . . . . . . . . 4222 1 197 . 1 1 34 34 PHE H H 1 9.40 . . . . . . . . . . . 4222 1 198 . 1 1 34 34 PHE HA H 1 4.12 . . . . . . . . . . . 4222 1 199 . 1 1 35 35 ASN N N 15 125.48 . . . . . . . . . . . 4222 1 200 . 1 1 35 35 ASN H H 1 8.38 . . . . . . . . . . . 4222 1 201 . 1 1 35 35 ASN HA H 1 4.71 . . . . . . . . . . . 4222 1 202 . 1 1 35 35 ASN HB2 H 1 2.70 . . . . . . . . . . . 4222 1 203 . 1 1 35 35 ASN HB3 H 1 2.50 . . . . . . . . . . . 4222 1 204 . 1 1 36 36 LYS N N 15 110.32 . . . . . . . . . . . 4222 1 205 . 1 1 36 36 LYS H H 1 7.13 . . . . . . . . . . . 4222 1 206 . 1 1 36 36 LYS HA H 1 4.40 . . . . . . . . . . . 4222 1 207 . 1 1 37 37 VAL N N 15 121.48 . . . . . . . . . . . 4222 1 208 . 1 1 37 37 VAL H H 1 9.27 . . . . . . . . . . . 4222 1 209 . 1 1 37 37 VAL HA H 1 4.98 . . . . . . . . . . . 4222 1 210 . 1 1 37 37 VAL HB H 1 1.92 . . . . . . . . . . . 4222 1 211 . 1 1 37 37 VAL HG11 H 1 1.12 . . . . . . . . . . . 4222 1 212 . 1 1 37 37 VAL HG12 H 1 1.12 . . . . . . . . . . . 4222 1 213 . 1 1 37 37 VAL HG13 H 1 1.12 . . . . . . . . . . . 4222 1 214 . 1 1 37 37 VAL HG21 H 1 1.22 . . . . . . . . . . . 4222 1 215 . 1 1 37 37 VAL HG22 H 1 1.22 . . . . . . . . . . . 4222 1 216 . 1 1 37 37 VAL HG23 H 1 1.22 . . . . . . . . . . . 4222 1 217 . 1 1 38 38 ILE N N 15 117.74 . . . . . . . . . . . 4222 1 218 . 1 1 38 38 ILE H H 1 7.82 . . . . . . . . . . . 4222 1 219 . 1 1 38 38 ILE HA H 1 4.76 . . . . . . . . . . . 4222 1 220 . 1 1 38 38 ILE HB H 1 2.00 . . . . . . . . . . . 4222 1 221 . 1 1 38 38 ILE HG12 H 1 0.90 . . . . . . . . . . . 4222 1 222 . 1 1 38 38 ILE HG13 H 1 0.60 . . . . . . . . . . . 4222 1 223 . 1 1 38 38 ILE HD11 H 1 8.80 . . . . . . . . . . . 4222 1 224 . 1 1 38 38 ILE HD12 H 1 8.80 . . . . . . . . . . . 4222 1 225 . 1 1 38 38 ILE HD13 H 1 8.80 . . . . . . . . . . . 4222 1 226 . 1 1 39 39 ARG N N 15 124.18 . . . . . . . . . . . 4222 1 227 . 1 1 39 39 ARG H H 1 8.70 . . . . . . . . . . . 4222 1 228 . 1 1 39 39 ARG HA H 1 4.74 . . . . . . . . . . . 4222 1 229 . 1 1 40 40 PRO HA H 1 4.32 . . . . . . . . . . . 4222 1 230 . 1 1 40 40 PRO HB2 H 1 2.11 . . . . . . . . . . . 4222 1 231 . 1 1 40 40 PRO HB3 H 1 2.22 . . . . . . . . . . . 4222 1 232 . 1 1 40 40 PRO HG2 H 1 1.98 . . . . . . . . . . . 4222 1 233 . 1 1 40 40 PRO HG3 H 1 1.98 . . . . . . . . . . . 4222 1 234 . 1 1 40 40 PRO HD2 H 1 3.63 . . . . . . . . . . . 4222 1 235 . 1 1 40 40 PRO HD3 H 1 3.63 . . . . . . . . . . . 4222 1 236 . 1 1 41 41 CYS N N 15 124.71 . . . . . . . . . . . 4222 1 237 . 1 1 41 41 CYS H H 1 8.98 . . . . . . . . . . . 4222 1 238 . 1 1 41 41 CYS HA H 1 4.93 . . . . . . . . . . . 4222 1 239 . 1 1 41 41 CYS HB2 H 1 2.80 . . . . . . . . . . . 4222 1 240 . 1 1 41 41 CYS HB3 H 1 2.88 . . . . . . . . . . . 4222 1 241 . 1 1 41 41 CYS HG H 1 1.92 . . . . . . . . . . . 4222 1 242 . 1 1 42 42 MET N N 15 124.08 . . . . . . . . . . . 4222 1 243 . 1 1 42 42 MET H H 1 8.19 . . . . . . . . . . . 4222 1 244 . 1 1 42 42 MET HA H 1 5.72 . . . . . . . . . . . 4222 1 245 . 1 1 42 42 MET HB2 H 1 1.78 . . . . . . . . . . . 4222 1 246 . 1 1 42 42 MET HB3 H 1 1.78 . . . . . . . . . . . 4222 1 247 . 1 1 42 42 MET HG2 H 1 2.12 . . . . . . . . . . . 4222 1 248 . 1 1 42 42 MET HG3 H 1 2.12 . . . . . . . . . . . 4222 1 249 . 1 1 43 43 LYS N N 15 123.20 . . . . . . . . . . . 4222 1 250 . 1 1 43 43 LYS H H 1 9.71 . . . . . . . . . . . 4222 1 251 . 1 1 43 43 LYS HA H 1 5.42 . . . . . . . . . . . 4222 1 252 . 1 1 43 43 LYS HB2 H 1 1.53 . . . . . . . . . . . 4222 1 253 . 1 1 43 43 LYS HB3 H 1 1.53 . . . . . . . . . . . 4222 1 254 . 1 1 44 44 LYS N N 15 130.06 . . . . . . . . . . . 4222 1 255 . 1 1 44 44 LYS H H 1 9.38 . . . . . . . . . . . 4222 1 256 . 1 1 44 44 LYS HA H 1 4.60 . . . . . . . . . . . 4222 1 257 . 1 1 44 44 LYS HG2 H 1 0.65 . . . . . . . . . . . 4222 1 258 . 1 1 44 44 LYS HG3 H 1 0.65 . . . . . . . . . . . 4222 1 259 . 1 1 45 45 THR N N 15 119.12 . . . . . . . . . . . 4222 1 260 . 1 1 45 45 THR H H 1 8.61 . . . . . . . . . . . 4222 1 261 . 1 1 45 45 THR HA H 1 4.72 . . . . . . . . . . . 4222 1 262 . 1 1 45 45 THR HB H 1 4.19 . . . . . . . . . . . 4222 1 263 . 1 1 45 45 THR HG21 H 1 1.30 . . . . . . . . . . . 4222 1 264 . 1 1 45 45 THR HG22 H 1 1.30 . . . . . . . . . . . 4222 1 265 . 1 1 45 45 THR HG23 H 1 1.30 . . . . . . . . . . . 4222 1 266 . 1 1 46 46 ILE N N 15 127.30 . . . . . . . . . . . 4222 1 267 . 1 1 46 46 ILE H H 1 8.54 . . . . . . . . . . . 4222 1 268 . 1 1 46 46 ILE HA H 1 3.90 . . . . . . . . . . . 4222 1 269 . 1 1 46 46 ILE HB H 1 1.35 . . . . . . . . . . . 4222 1 270 . 1 1 46 46 ILE HG12 H 1 0.90 . . . . . . . . . . . 4222 1 271 . 1 1 46 46 ILE HG13 H 1 0.90 . . . . . . . . . . . 4222 1 272 . 1 1 46 46 ILE HD11 H 1 0.41 . . . . . . . . . . . 4222 1 273 . 1 1 46 46 ILE HD12 H 1 0.41 . . . . . . . . . . . 4222 1 274 . 1 1 46 46 ILE HD13 H 1 0.41 . . . . . . . . . . . 4222 1 275 . 1 1 47 47 TYR N N 15 126.66 . . . . . . . . . . . 4222 1 276 . 1 1 47 47 TYR H H 1 8.81 . . . . . . . . . . . 4222 1 277 . 1 1 47 47 TYR HA H 1 4.77 . . . . . . . . . . . 4222 1 278 . 1 1 47 47 TYR HB2 H 1 2.92 . . . . . . . . . . . 4222 1 279 . 1 1 47 47 TYR HB3 H 1 2.49 . . . . . . . . . . . 4222 1 280 . 1 1 47 47 TYR HD1 H 1 6.51 . . . . . . . . . . . 4222 1 281 . 1 1 47 47 TYR HD2 H 1 6.51 . . . . . . . . . . . 4222 1 282 . 1 1 47 47 TYR HE1 H 1 6.80 . . . . . . . . . . . 4222 1 283 . 1 1 47 47 TYR HE2 H 1 6.80 . . . . . . . . . . . 4222 1 284 . 1 1 48 48 GLU N N 15 122.26 . . . . . . . . . . . 4222 1 285 . 1 1 48 48 GLU H H 1 9.14 . . . . . . . . . . . 4222 1 286 . 1 1 48 48 GLU HA H 1 4.40 . . . . . . . . . . . 4222 1 287 . 1 1 48 48 GLU HB2 H 1 1.76 . . . . . . . . . . . 4222 1 288 . 1 1 48 48 GLU HB3 H 1 1.76 . . . . . . . . . . . 4222 1 289 . 1 1 48 48 GLU HG2 H 1 2.15 . . . . . . . . . . . 4222 1 290 . 1 1 48 48 GLU HG3 H 1 2.15 . . . . . . . . . . . 4222 1 291 . 1 1 49 49 ASN N N 15 116.70 . . . . . . . . . . . 4222 1 292 . 1 1 49 49 ASN H H 1 8.49 . . . . . . . . . . . 4222 1 293 . 1 1 49 49 ASN HA H 1 4.40 . . . . . . . . . . . 4222 1 294 . 1 1 49 49 ASN HB2 H 1 1.82 . . . . . . . . . . . 4222 1 295 . 1 1 49 49 ASN HB3 H 1 1.82 . . . . . . . . . . . 4222 1 296 . 1 1 50 50 GLU N N 15 115.32 . . . . . . . . . . . 4222 1 297 . 1 1 50 50 GLU H H 1 8.72 . . . . . . . . . . . 4222 1 298 . 1 1 50 50 GLU HA H 1 3.72 . . . . . . . . . . . 4222 1 299 . 1 1 50 50 GLU HB2 H 1 2.06 . . . . . . . . . . . 4222 1 300 . 1 1 50 50 GLU HB3 H 1 2.06 . . . . . . . . . . . 4222 1 301 . 1 1 50 50 GLU HG2 H 1 2.27 . . . . . . . . . . . 4222 1 302 . 1 1 50 50 GLU HG3 H 1 2.27 . . . . . . . . . . . 4222 1 303 . 1 1 51 51 ARG N N 15 112.50 . . . . . . . . . . . 4222 1 304 . 1 1 51 51 ARG H H 1 8.22 . . . . . . . . . . . 4222 1 305 . 1 1 51 51 ARG HA H 1 4.31 . . . . . . . . . . . 4222 1 306 . 1 1 51 51 ARG HB2 H 1 1.82 . . . . . . . . . . . 4222 1 307 . 1 1 51 51 ARG HB3 H 1 1.69 . . . . . . . . . . . 4222 1 308 . 1 1 51 51 ARG HG2 H 1 1.56 . . . . . . . . . . . 4222 1 309 . 1 1 51 51 ARG HG3 H 1 1.56 . . . . . . . . . . . 4222 1 310 . 1 1 52 52 GLU N N 15 120.38 . . . . . . . . . . . 4222 1 311 . 1 1 52 52 GLU H H 1 7.92 . . . . . . . . . . . 4222 1 312 . 1 1 52 52 GLU HA H 1 4.42 . . . . . . . . . . . 4222 1 313 . 1 1 52 52 GLU HB2 H 1 1.85 . . . . . . . . . . . 4222 1 314 . 1 1 52 52 GLU HB3 H 1 1.85 . . . . . . . . . . . 4222 1 315 . 1 1 53 53 ILE N N 15 126.03 . . . . . . . . . . . 4222 1 316 . 1 1 53 53 ILE H H 1 8.28 . . . . . . . . . . . 4222 1 317 . 1 1 53 53 ILE HA H 1 3.26 . . . . . . . . . . . 4222 1 318 . 1 1 53 53 ILE HB H 1 0.40 . . . . . . . . . . . 4222 1 319 . 1 1 53 53 ILE HG12 H 1 0.20 . . . . . . . . . . . 4222 1 320 . 1 1 53 53 ILE HG13 H 1 0.20 . . . . . . . . . . . 4222 1 321 . 1 1 54 54 LYS N N 15 127.09 . . . . . . . . . . . 4222 1 322 . 1 1 54 54 LYS H H 1 9.06 . . . . . . . . . . . 4222 1 323 . 1 1 54 54 LYS HA H 1 4.26 . . . . . . . . . . . 4222 1 324 . 1 1 54 54 LYS HB2 H 1 1.34 . . . . . . . . . . . 4222 1 325 . 1 1 54 54 LYS HB3 H 1 1.34 . . . . . . . . . . . 4222 1 326 . 1 1 54 54 LYS HG2 H 1 1.48 . . . . . . . . . . . 4222 1 327 . 1 1 54 54 LYS HG3 H 1 1.48 . . . . . . . . . . . 4222 1 328 . 1 1 55 55 GLY N N 15 106.69 . . . . . . . . . . . 4222 1 329 . 1 1 55 55 GLY H H 1 7.54 . . . . . . . . . . . 4222 1 330 . 1 1 55 55 GLY HA2 H 1 4.43 . . . . . . . . . . . 4222 1 331 . 1 1 55 55 GLY HA3 H 1 3.41 . . . . . . . . . . . 4222 1 332 . 1 1 56 56 TYR N N 15 115.25 . . . . . . . . . . . 4222 1 333 . 1 1 56 56 TYR H H 1 8.99 . . . . . . . . . . . 4222 1 334 . 1 1 56 56 TYR HA H 1 5.50 . . . . . . . . . . . 4222 1 335 . 1 1 56 56 TYR HB2 H 1 2.23 . . . . . . . . . . . 4222 1 336 . 1 1 56 56 TYR HB3 H 1 2.23 . . . . . . . . . . . 4222 1 337 . 1 1 56 56 TYR HD1 H 1 6.97 . . . . . . . . . . . 4222 1 338 . 1 1 56 56 TYR HD2 H 1 6.97 . . . . . . . . . . . 4222 1 339 . 1 1 56 56 TYR HE1 H 1 6.75 . . . . . . . . . . . 4222 1 340 . 1 1 56 56 TYR HE2 H 1 6.75 . . . . . . . . . . . 4222 1 341 . 1 1 57 57 GLU N N 15 123.25 . . . . . . . . . . . 4222 1 342 . 1 1 57 57 GLU H H 1 9.04 . . . . . . . . . . . 4222 1 343 . 1 1 57 57 GLU HA H 1 5.20 . . . . . . . . . . . 4222 1 344 . 1 1 57 57 GLU HB2 H 1 1.90 . . . . . . . . . . . 4222 1 345 . 1 1 57 57 GLU HB3 H 1 1.90 . . . . . . . . . . . 4222 1 346 . 1 1 58 58 TYR N N 15 119.00 . . . . . . . . . . . 4222 1 347 . 1 1 58 58 TYR H H 1 9.55 . . . . . . . . . . . 4222 1 348 . 1 1 58 58 TYR HA H 1 5.87 . . . . . . . . . . . 4222 1 349 . 1 1 58 58 TYR HB2 H 1 2.67 . . . . . . . . . . . 4222 1 350 . 1 1 58 58 TYR HB3 H 1 2.79 . . . . . . . . . . . 4222 1 351 . 1 1 58 58 TYR HD1 H 1 6.84 . . . . . . . . . . . 4222 1 352 . 1 1 58 58 TYR HD2 H 1 6.84 . . . . . . . . . . . 4222 1 353 . 1 1 58 58 TYR HE1 H 1 7.14 . . . . . . . . . . . 4222 1 354 . 1 1 58 58 TYR HE2 H 1 7.14 . . . . . . . . . . . 4222 1 355 . 1 1 59 59 GLN N N 15 120.90 . . . . . . . . . . . 4222 1 356 . 1 1 59 59 GLN H H 1 9.17 . . . . . . . . . . . 4222 1 357 . 1 1 59 59 GLN HA H 1 5.23 . . . . . . . . . . . 4222 1 358 . 1 1 59 59 GLN HB2 H 1 1.70 . . . . . . . . . . . 4222 1 359 . 1 1 59 59 GLN HB3 H 1 1.20 . . . . . . . . . . . 4222 1 360 . 1 1 59 59 GLN HG2 H 1 2.60 . . . . . . . . . . . 4222 1 361 . 1 1 59 59 GLN HG3 H 1 2.60 . . . . . . . . . . . 4222 1 362 . 1 1 60 60 LEU N N 15 123.43 . . . . . . . . . . . 4222 1 363 . 1 1 60 60 LEU H H 1 9.32 . . . . . . . . . . . 4222 1 364 . 1 1 60 60 LEU HA H 1 5.21 . . . . . . . . . . . 4222 1 365 . 1 1 60 60 LEU HB2 H 1 1.78 . . . . . . . . . . . 4222 1 366 . 1 1 60 60 LEU HB3 H 1 1.78 . . . . . . . . . . . 4222 1 367 . 1 1 60 60 LEU HG H 1 0.92 . . . . . . . . . . . 4222 1 368 . 1 1 61 61 TYR N N 15 120.12 . . . . . . . . . . . 4222 1 369 . 1 1 61 61 TYR H H 1 9.58 . . . . . . . . . . . 4222 1 370 . 1 1 61 61 TYR HA H 1 5.50 . . . . . . . . . . . 4222 1 371 . 1 1 61 61 TYR HB2 H 1 2.60 . . . . . . . . . . . 4222 1 372 . 1 1 61 61 TYR HB3 H 1 2.60 . . . . . . . . . . . 4222 1 373 . 1 1 61 61 TYR HD1 H 1 6.90 . . . . . . . . . . . 4222 1 374 . 1 1 61 61 TYR HD2 H 1 6.90 . . . . . . . . . . . 4222 1 375 . 1 1 61 61 TYR HE1 H 1 6.50 . . . . . . . . . . . 4222 1 376 . 1 1 61 61 TYR HE2 H 1 6.50 . . . . . . . . . . . 4222 1 377 . 1 1 62 62 VAL N N 15 124.80 . . . . . . . . . . . 4222 1 378 . 1 1 62 62 VAL H H 1 9.94 . . . . . . . . . . . 4222 1 379 . 1 1 62 62 VAL HA H 1 4.83 . . . . . . . . . . . 4222 1 380 . 1 1 62 62 VAL HB H 1 1.60 . . . . . . . . . . . 4222 1 381 . 1 1 63 63 TYR N N 15 127.26 . . . . . . . . . . . 4222 1 382 . 1 1 63 63 TYR H H 1 9.47 . . . . . . . . . . . 4222 1 383 . 1 1 63 63 TYR HA H 1 5.50 . . . . . . . . . . . 4222 1 384 . 1 1 63 63 TYR HB2 H 1 2.67 . . . . . . . . . . . 4222 1 385 . 1 1 63 63 TYR HB3 H 1 2.67 . . . . . . . . . . . 4222 1 386 . 1 1 63 63 TYR HD1 H 1 6.67 . . . . . . . . . . . 4222 1 387 . 1 1 63 63 TYR HD2 H 1 6.67 . . . . . . . . . . . 4222 1 388 . 1 1 63 63 TYR HE1 H 1 6.83 . . . . . . . . . . . 4222 1 389 . 1 1 63 63 TYR HE2 H 1 6.83 . . . . . . . . . . . 4222 1 390 . 1 1 64 64 ALA N N 15 127.86 . . . . . . . . . . . 4222 1 391 . 1 1 64 64 ALA H H 1 9.89 . . . . . . . . . . . 4222 1 392 . 1 1 64 64 ALA HA H 1 5.04 . . . . . . . . . . . 4222 1 393 . 1 1 64 64 ALA HB1 H 1 1.28 . . . . . . . . . . . 4222 1 394 . 1 1 64 64 ALA HB2 H 1 1.28 . . . . . . . . . . . 4222 1 395 . 1 1 64 64 ALA HB3 H 1 1.28 . . . . . . . . . . . 4222 1 396 . 1 1 65 65 SER N N 15 127.50 . . . . . . . . . . . 4222 1 397 . 1 1 65 65 SER H H 1 9.43 . . . . . . . . . . . 4222 1 398 . 1 1 65 65 SER HA H 1 4.08 . . . . . . . . . . . 4222 1 399 . 1 1 65 65 SER HB2 H 1 3.88 . . . . . . . . . . . 4222 1 400 . 1 1 65 65 SER HB3 H 1 3.88 . . . . . . . . . . . 4222 1 401 . 1 1 66 66 ASP N N 15 110.07 . . . . . . . . . . . 4222 1 402 . 1 1 66 66 ASP H H 1 9.13 . . . . . . . . . . . 4222 1 403 . 1 1 66 66 ASP HA H 1 3.88 . . . . . . . . . . . 4222 1 404 . 1 1 66 66 ASP HB2 H 1 2.81 . . . . . . . . . . . 4222 1 405 . 1 1 66 66 ASP HB3 H 1 2.81 . . . . . . . . . . . 4222 1 406 . 1 1 67 67 LYS N N 15 121.13 . . . . . . . . . . . 4222 1 407 . 1 1 67 67 LYS H H 1 8.24 . . . . . . . . . . . 4222 1 408 . 1 1 67 67 LYS HA H 1 4.50 . . . . . . . . . . . 4222 1 409 . 1 1 67 67 LYS HB2 H 1 1.80 . . . . . . . . . . . 4222 1 410 . 1 1 67 67 LYS HB3 H 1 1.80 . . . . . . . . . . . 4222 1 411 . 1 1 67 67 LYS HG2 H 1 1.34 . . . . . . . . . . . 4222 1 412 . 1 1 67 67 LYS HG3 H 1 1.34 . . . . . . . . . . . 4222 1 413 . 1 1 67 67 LYS HD2 H 1 1.04 . . . . . . . . . . . 4222 1 414 . 1 1 67 67 LYS HD3 H 1 1.04 . . . . . . . . . . . 4222 1 415 . 1 1 68 68 LEU N N 15 122.85 . . . . . . . . . . . 4222 1 416 . 1 1 68 68 LEU H H 1 8.07 . . . . . . . . . . . 4222 1 417 . 1 1 68 68 LEU HA H 1 4.20 . . . . . . . . . . . 4222 1 418 . 1 1 68 68 LEU HB2 H 1 1.86 . . . . . . . . . . . 4222 1 419 . 1 1 68 68 LEU HB3 H 1 1.86 . . . . . . . . . . . 4222 1 420 . 1 1 68 68 LEU HD11 H 1 0.45 . . . . . . . . . . . 4222 1 421 . 1 1 68 68 LEU HD12 H 1 0.45 . . . . . . . . . . . 4222 1 422 . 1 1 68 68 LEU HD13 H 1 0.45 . . . . . . . . . . . 4222 1 423 . 1 1 68 68 LEU HD21 H 1 0.45 . . . . . . . . . . . 4222 1 424 . 1 1 68 68 LEU HD22 H 1 0.45 . . . . . . . . . . . 4222 1 425 . 1 1 68 68 LEU HD23 H 1 0.45 . . . . . . . . . . . 4222 1 426 . 1 1 69 69 PHE N N 15 123.72 . . . . . . . . . . . 4222 1 427 . 1 1 69 69 PHE H H 1 9.02 . . . . . . . . . . . 4222 1 428 . 1 1 69 69 PHE HA H 1 5.23 . . . . . . . . . . . 4222 1 429 . 1 1 69 69 PHE HB2 H 1 1.92 . . . . . . . . . . . 4222 1 430 . 1 1 69 69 PHE HB3 H 1 1.92 . . . . . . . . . . . 4222 1 431 . 1 1 69 69 PHE HD1 H 1 6.86 . . . . . . . . . . . 4222 1 432 . 1 1 69 69 PHE HD2 H 1 6.86 . . . . . . . . . . . 4222 1 433 . 1 1 69 69 PHE HE1 H 1 7.27 . . . . . . . . . . . 4222 1 434 . 1 1 69 69 PHE HE2 H 1 7.27 . . . . . . . . . . . 4222 1 435 . 1 1 70 70 ARG N N 15 123.47 . . . . . . . . . . . 4222 1 436 . 1 1 70 70 ARG H H 1 8.64 . . . . . . . . . . . 4222 1 437 . 1 1 70 70 ARG HA H 1 4.77 . . . . . . . . . . . 4222 1 438 . 1 1 70 70 ARG HB2 H 1 1.83 . . . . . . . . . . . 4222 1 439 . 1 1 70 70 ARG HB3 H 1 1.83 . . . . . . . . . . . 4222 1 440 . 1 1 70 70 ARG HG2 H 1 1.10 . . . . . . . . . . . 4222 1 441 . 1 1 70 70 ARG HG3 H 1 1.10 . . . . . . . . . . . 4222 1 442 . 1 1 71 71 ALA N N 15 129.80 . . . . . . . . . . . 4222 1 443 . 1 1 71 71 ALA H H 1 9.58 . . . . . . . . . . . 4222 1 444 . 1 1 71 71 ALA HA H 1 4.14 . . . . . . . . . . . 4222 1 445 . 1 1 71 71 ALA HB1 H 1 1.42 . . . . . . . . . . . 4222 1 446 . 1 1 71 71 ALA HB2 H 1 1.42 . . . . . . . . . . . 4222 1 447 . 1 1 71 71 ALA HB3 H 1 1.42 . . . . . . . . . . . 4222 1 448 . 1 1 72 72 ASP N N 15 121.66 . . . . . . . . . . . 4222 1 449 . 1 1 72 72 ASP H H 1 8.63 . . . . . . . . . . . 4222 1 450 . 1 1 72 72 ASP HA H 1 6.20 . . . . . . . . . . . 4222 1 451 . 1 1 72 72 ASP HB2 H 1 2.61 . . . . . . . . . . . 4222 1 452 . 1 1 72 72 ASP HB3 H 1 2.61 . . . . . . . . . . . 4222 1 453 . 1 1 73 73 ILE H H 1 9.50 . . . . . . . . . . . 4222 1 454 . 1 1 73 73 ILE HA H 1 5.30 . . . . . . . . . . . 4222 1 455 . 1 1 73 73 ILE HB H 1 1.89 . . . . . . . . . . . 4222 1 456 . 1 1 73 73 ILE HG12 H 1 1.32 . . . . . . . . . . . 4222 1 457 . 1 1 73 73 ILE HG13 H 1 1.32 . . . . . . . . . . . 4222 1 458 . 1 1 73 73 ILE HG21 H 1 1.07 . . . . . . . . . . . 4222 1 459 . 1 1 73 73 ILE HG22 H 1 1.07 . . . . . . . . . . . 4222 1 460 . 1 1 73 73 ILE HG23 H 1 1.07 . . . . . . . . . . . 4222 1 461 . 1 1 74 74 SER N N 15 120.55 . . . . . . . . . . . 4222 1 462 . 1 1 74 74 SER H H 1 9.46 . . . . . . . . . . . 4222 1 463 . 1 1 74 74 SER HA H 1 5.50 . . . . . . . . . . . 4222 1 464 . 1 1 74 74 SER HB2 H 1 3.78 . . . . . . . . . . . 4222 1 465 . 1 1 74 74 SER HB3 H 1 4.08 . . . . . . . . . . . 4222 1 466 . 1 1 75 75 GLU N N 15 121.88 . . . . . . . . . . . 4222 1 467 . 1 1 75 75 GLU H H 1 8.93 . . . . . . . . . . . 4222 1 468 . 1 1 75 75 GLU HA H 1 5.32 . . . . . . . . . . . 4222 1 469 . 1 1 75 75 GLU HB2 H 1 2.37 . . . . . . . . . . . 4222 1 470 . 1 1 75 75 GLU HB3 H 1 2.37 . . . . . . . . . . . 4222 1 471 . 1 1 75 75 GLU HG2 H 1 2.20 . . . . . . . . . . . 4222 1 472 . 1 1 75 75 GLU HG3 H 1 2.20 . . . . . . . . . . . 4222 1 473 . 1 1 76 76 ASP N N 15 127.66 . . . . . . . . . . . 4222 1 474 . 1 1 76 76 ASP H H 1 8.66 . . . . . . . . . . . 4222 1 475 . 1 1 76 76 ASP HA H 1 4.72 . . . . . . . . . . . 4222 1 476 . 1 1 76 76 ASP HB2 H 1 2.63 . . . . . . . . . . . 4222 1 477 . 1 1 76 76 ASP HB3 H 1 2.63 . . . . . . . . . . . 4222 1 478 . 1 1 77 77 TYR N N 15 127.92 . . . . . . . . . . . 4222 1 479 . 1 1 77 77 TYR H H 1 8.53 . . . . . . . . . . . 4222 1 480 . 1 1 77 77 TYR HA H 1 4.12 . . . . . . . . . . . 4222 1 481 . 1 1 77 77 TYR HB2 H 1 2.70 . . . . . . . . . . . 4222 1 482 . 1 1 77 77 TYR HB3 H 1 2.35 . . . . . . . . . . . 4222 1 483 . 1 1 77 77 TYR HD1 H 1 6.94 . . . . . . . . . . . 4222 1 484 . 1 1 77 77 TYR HD2 H 1 6.94 . . . . . . . . . . . 4222 1 485 . 1 1 77 77 TYR HE1 H 1 6.86 . . . . . . . . . . . 4222 1 486 . 1 1 77 77 TYR HE2 H 1 6.86 . . . . . . . . . . . 4222 1 487 . 1 1 78 78 LYS N N 15 116.06 . . . . . . . . . . . 4222 1 488 . 1 1 78 78 LYS H H 1 8.46 . . . . . . . . . . . 4222 1 489 . 1 1 78 78 LYS HA H 1 3.87 . . . . . . . . . . . 4222 1 490 . 1 1 78 78 LYS HB2 H 1 1.65 . . . . . . . . . . . 4222 1 491 . 1 1 78 78 LYS HB3 H 1 1.65 . . . . . . . . . . . 4222 1 492 . 1 1 78 78 LYS HG2 H 1 1.40 . . . . . . . . . . . 4222 1 493 . 1 1 78 78 LYS HG3 H 1 1.40 . . . . . . . . . . . 4222 1 494 . 1 1 78 78 LYS HD2 H 1 1.70 . . . . . . . . . . . 4222 1 495 . 1 1 78 78 LYS HD3 H 1 1.60 . . . . . . . . . . . 4222 1 496 . 1 1 79 79 THR N N 15 116.14 . . . . . . . . . . . 4222 1 497 . 1 1 79 79 THR H H 1 8.26 . . . . . . . . . . . 4222 1 498 . 1 1 79 79 THR HA H 1 4.29 . . . . . . . . . . . 4222 1 499 . 1 1 79 79 THR HB H 1 3.91 . . . . . . . . . . . 4222 1 500 . 1 1 79 79 THR HG21 H 1 1.45 . . . . . . . . . . . 4222 1 501 . 1 1 79 79 THR HG22 H 1 1.45 . . . . . . . . . . . 4222 1 502 . 1 1 79 79 THR HG23 H 1 1.45 . . . . . . . . . . . 4222 1 503 . 1 1 80 80 ARG N N 15 115.72 . . . . . . . . . . . 4222 1 504 . 1 1 80 80 ARG H H 1 7.70 . . . . . . . . . . . 4222 1 505 . 1 1 80 80 ARG HA H 1 4.22 . . . . . . . . . . . 4222 1 506 . 1 1 80 80 ARG HB2 H 1 2.09 . . . . . . . . . . . 4222 1 507 . 1 1 80 80 ARG HB3 H 1 2.09 . . . . . . . . . . . 4222 1 508 . 1 1 80 80 ARG HG2 H 1 1.46 . . . . . . . . . . . 4222 1 509 . 1 1 80 80 ARG HG3 H 1 1.46 . . . . . . . . . . . 4222 1 510 . 1 1 80 80 ARG HD2 H 1 3.07 . . . . . . . . . . . 4222 1 511 . 1 1 80 80 ARG HD3 H 1 3.07 . . . . . . . . . . . 4222 1 512 . 1 1 80 80 ARG HE H 1 6.99 . . . . . . . . . . . 4222 1 513 . 1 1 81 81 GLY N N 15 106.47 . . . . . . . . . . . 4222 1 514 . 1 1 81 81 GLY H H 1 8.29 . . . . . . . . . . . 4222 1 515 . 1 1 81 81 GLY HA2 H 1 3.83 . . . . . . . . . . . 4222 1 516 . 1 1 81 81 GLY HA3 H 1 3.60 . . . . . . . . . . . 4222 1 517 . 1 1 82 82 ARG N N 15 123.38 . . . . . . . . . . . 4222 1 518 . 1 1 82 82 ARG H H 1 8.41 . . . . . . . . . . . 4222 1 519 . 1 1 82 82 ARG HA H 1 5.51 . . . . . . . . . . . 4222 1 520 . 1 1 82 82 ARG HB2 H 1 0.91 . . . . . . . . . . . 4222 1 521 . 1 1 82 82 ARG HB3 H 1 0.91 . . . . . . . . . . . 4222 1 522 . 1 1 82 82 ARG HG2 H 1 1.20 . . . . . . . . . . . 4222 1 523 . 1 1 82 82 ARG HG3 H 1 1.20 . . . . . . . . . . . 4222 1 524 . 1 1 82 82 ARG HD2 H 1 2.40 . . . . . . . . . . . 4222 1 525 . 1 1 82 82 ARG HD3 H 1 2.40 . . . . . . . . . . . 4222 1 526 . 1 1 82 82 ARG HE H 1 7.22 . . . . . . . . . . . 4222 1 527 . 1 1 83 83 LYS N N 15 117.80 . . . . . . . . . . . 4222 1 528 . 1 1 83 83 LYS H H 1 8.60 . . . . . . . . . . . 4222 1 529 . 1 1 83 83 LYS HA H 1 4.72 . . . . . . . . . . . 4222 1 530 . 1 1 83 83 LYS HB2 H 1 1.68 . . . . . . . . . . . 4222 1 531 . 1 1 83 83 LYS HB3 H 1 1.68 . . . . . . . . . . . 4222 1 532 . 1 1 83 83 LYS HG2 H 1 1.40 . . . . . . . . . . . 4222 1 533 . 1 1 83 83 LYS HG3 H 1 1.40 . . . . . . . . . . . 4222 1 534 . 1 1 83 83 LYS HD2 H 1 1.70 . . . . . . . . . . . 4222 1 535 . 1 1 83 83 LYS HD3 H 1 1.70 . . . . . . . . . . . 4222 1 536 . 1 1 83 83 LYS HE2 H 1 3.02 . . . . . . . . . . . 4222 1 537 . 1 1 83 83 LYS HE3 H 1 3.02 . . . . . . . . . . . 4222 1 538 . 1 1 84 84 LEU N N 15 124.09 . . . . . . . . . . . 4222 1 539 . 1 1 84 84 LEU H H 1 9.32 . . . . . . . . . . . 4222 1 540 . 1 1 84 84 LEU HA H 1 5.24 . . . . . . . . . . . 4222 1 541 . 1 1 84 84 LEU HB2 H 1 1.72 . . . . . . . . . . . 4222 1 542 . 1 1 84 84 LEU HB3 H 1 1.72 . . . . . . . . . . . 4222 1 543 . 1 1 85 85 LEU N N 15 128.94 . . . . . . . . . . . 4222 1 544 . 1 1 85 85 LEU H H 1 9.24 . . . . . . . . . . . 4222 1 545 . 1 1 85 85 LEU HA H 1 4.38 . . . . . . . . . . . 4222 1 546 . 1 1 85 85 LEU HB2 H 1 1.70 . . . . . . . . . . . 4222 1 547 . 1 1 85 85 LEU HB3 H 1 1.70 . . . . . . . . . . . 4222 1 548 . 1 1 85 85 LEU HG H 1 1.44 . . . . . . . . . . . 4222 1 549 . 1 1 85 85 LEU HD11 H 1 0.90 . . . . . . . . . . . 4222 1 550 . 1 1 85 85 LEU HD12 H 1 0.90 . . . . . . . . . . . 4222 1 551 . 1 1 85 85 LEU HD13 H 1 0.90 . . . . . . . . . . . 4222 1 552 . 1 1 85 85 LEU HD21 H 1 0.70 . . . . . . . . . . . 4222 1 553 . 1 1 85 85 LEU HD22 H 1 0.70 . . . . . . . . . . . 4222 1 554 . 1 1 85 85 LEU HD23 H 1 0.70 . . . . . . . . . . . 4222 1 555 . 1 1 86 86 ARG N N 15 113.87 . . . . . . . . . . . 4222 1 556 . 1 1 86 86 ARG H H 1 7.58 . . . . . . . . . . . 4222 1 557 . 1 1 86 86 ARG HA H 1 4.58 . . . . . . . . . . . 4222 1 558 . 1 1 86 86 ARG HB2 H 1 1.95 . . . . . . . . . . . 4222 1 559 . 1 1 86 86 ARG HB3 H 1 1.70 . . . . . . . . . . . 4222 1 560 . 1 1 86 86 ARG HG2 H 1 1.50 . . . . . . . . . . . 4222 1 561 . 1 1 86 86 ARG HG3 H 1 1.50 . . . . . . . . . . . 4222 1 562 . 1 1 86 86 ARG HD2 H 1 3.40 . . . . . . . . . . . 4222 1 563 . 1 1 86 86 ARG HD3 H 1 3.40 . . . . . . . . . . . 4222 1 564 . 1 1 86 86 ARG HE H 1 7.28 . . . . . . . . . . . 4222 1 565 . 1 1 87 87 PHE N N 15 126.31 . . . . . . . . . . . 4222 1 566 . 1 1 87 87 PHE H H 1 8.68 . . . . . . . . . . . 4222 1 567 . 1 1 87 87 PHE HA H 1 5.03 . . . . . . . . . . . 4222 1 568 . 1 1 87 87 PHE HB2 H 1 3.32 . . . . . . . . . . . 4222 1 569 . 1 1 87 87 PHE HB3 H 1 3.32 . . . . . . . . . . . 4222 1 570 . 1 1 87 87 PHE HD1 H 1 6.72 . . . . . . . . . . . 4222 1 571 . 1 1 87 87 PHE HD2 H 1 6.72 . . . . . . . . . . . 4222 1 572 . 1 1 87 87 PHE HE1 H 1 5.82 . . . . . . . . . . . 4222 1 573 . 1 1 87 87 PHE HE2 H 1 5.82 . . . . . . . . . . . 4222 1 574 . 1 1 88 88 ASN N N 15 124.25 . . . . . . . . . . . 4222 1 575 . 1 1 88 88 ASN H H 1 8.89 . . . . . . . . . . . 4222 1 576 . 1 1 88 88 ASN HA H 1 5.49 . . . . . . . . . . . 4222 1 577 . 1 1 88 88 ASN HB2 H 1 2.61 . . . . . . . . . . . 4222 1 578 . 1 1 88 88 ASN HB3 H 1 2.61 . . . . . . . . . . . 4222 1 579 . 1 1 89 89 GLY N N 15 107.48 . . . . . . . . . . . 4222 1 580 . 1 1 89 89 GLY H H 1 8.21 . . . . . . . . . . . 4222 1 581 . 1 1 89 89 GLY HA2 H 1 4.63 . . . . . . . . . . . 4222 1 582 . 1 1 89 89 GLY HA3 H 1 3.46 . . . . . . . . . . . 4222 1 583 . 1 1 90 90 PRO HA H 1 4.63 . . . . . . . . . . . 4222 1 584 . 1 1 90 90 PRO HB2 H 1 2.12 . . . . . . . . . . . 4222 1 585 . 1 1 90 90 PRO HB3 H 1 2.38 . . . . . . . . . . . 4222 1 586 . 1 1 90 90 PRO HG2 H 1 2.07 . . . . . . . . . . . 4222 1 587 . 1 1 90 90 PRO HG3 H 1 2.07 . . . . . . . . . . . 4222 1 588 . 1 1 90 90 PRO HD2 H 1 3.86 . . . . . . . . . . . 4222 1 589 . 1 1 90 90 PRO HD3 H 1 3.86 . . . . . . . . . . . 4222 1 590 . 1 1 91 91 VAL N N 15 115.21 . . . . . . . . . . . 4222 1 591 . 1 1 91 91 VAL H H 1 8.12 . . . . . . . . . . . 4222 1 592 . 1 1 91 91 VAL HA H 1 4.63 . . . . . . . . . . . 4222 1 593 . 1 1 91 91 VAL HB H 1 1.91 . . . . . . . . . . . 4222 1 594 . 1 1 91 91 VAL HG11 H 1 0.90 . . . . . . . . . . . 4222 1 595 . 1 1 91 91 VAL HG12 H 1 0.90 . . . . . . . . . . . 4222 1 596 . 1 1 91 91 VAL HG13 H 1 0.90 . . . . . . . . . . . 4222 1 597 . 1 1 91 91 VAL HG21 H 1 0.90 . . . . . . . . . . . 4222 1 598 . 1 1 91 91 VAL HG22 H 1 0.90 . . . . . . . . . . . 4222 1 599 . 1 1 91 91 VAL HG23 H 1 0.90 . . . . . . . . . . . 4222 1 stop_ save_