data_16803 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16803 _Entry.Title ; 1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-30 _Entry.Accession_date 2010-03-30 _Entry.Last_release_date 2010-04-28 _Entry.Original_release_date 2010-04-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Andrej Bieri . . . 16803 2 Stephan Grzesiek . . . 16803 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16803 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 16803 '15N chemical shifts' 67 16803 '1H chemical shifts' 473 16803 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 . . 2010-04-28 2010-03-30 original author . 16803 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16803 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Andrej Bieri . . . 16803 1 2 Stephan Grzesiek . . . 16803 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16803 _Assembly.ID 1 _Assembly.Name 'RanE66S dimer' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 polymer 1 $RANTES-E66S A . yes native no no . . . 16803 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 16803 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 16803 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RANTES-E66S _Entity.Sf_category entity _Entity.Sf_framecode RANTES-E66S _Entity.Entry_ID 16803 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RANTES-E66S _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 ; SPYSSDTTPCCFAYIARPLP RAHIKEYFYTSGKCSNPAVV FVTRKNRQVCANPEKKWVRE YINSLSMS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2015-11-25 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 17453 . ccl5 . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 2 no PDB 1B3A . "Total Chemical Synthesis And High-Resolution Crystal Structure Of The Potent Anti-Hiv Protein Aop-Rantes" . . . . . 98.53 67 98.51 98.51 1.24e-40 . . . . 16803 1 3 no PDB 1EQT . Met-Rantes . . . . . 97.06 68 96.97 98.48 1.28e-39 . . . . 16803 1 4 no PDB 1HRJ . "Human Rantes, Nmr, 13 Structures" . . . . . 98.53 68 98.51 98.51 1.28e-40 . . . . 16803 1 5 no PDB 1RTN . "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 6 no PDB 1RTO . "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 7 no PDB 1U4L . "Human Rantes Complexed To Heparin-Derived Disaccharide I-S" . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 8 no PDB 1U4M . "Human Rantes Complexed To Heparin-Derived Disaccharide Iii-S" . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 9 no PDB 1U4P . "Crystal Structure Of Human Rantes Mutant K45e" . . . . . 100.00 68 97.06 98.53 9.41e-41 . . . . 16803 1 10 no PDB 2L9H . "Oligomeric Structure Of The Chemokine Ccl5RANTES FROM NMR, MS, AND Saxs Data" . . . . . 100.00 68 98.53 98.53 3.07e-41 . . . . 16803 1 11 no DBJ BAG35145 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 91 97.06 97.06 2.72e-41 . . . . 16803 1 12 no DBJ BAG73001 . "chemokine (C-C motif) ligand 5 [synthetic construct]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 13 no GB AAA36725 . "T cell-specific protein precursor [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 7.62e-42 . . . . 16803 1 14 no GB AAC03541 . "RANTES precursor [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 15 no GB AAC63331 . "small inducible cytokine A5 precursor [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 16 no GB AAF73070 . "beta-chemokine RANTES precursor [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 8.04e-42 . . . . 16803 1 17 no GB AAH08600 . "Chemokine (C-C motif) ligand 5 [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 18 no REF NP_002976 . "C-C motif chemokine 5 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 19 no REF XP_002827318 . "PREDICTED: C-C motif chemokine 5 [Pongo abelii]" . . . . . 100.00 91 97.06 98.53 1.27e-41 . . . . 16803 1 20 no REF XP_003281422 . "PREDICTED: C-C motif chemokine 5 [Nomascus leucogenys]" . . . . . 100.00 91 97.06 98.53 1.27e-41 . . . . 16803 1 21 no REF XP_003818023 . "PREDICTED: C-C motif chemokine 5 isoform X2 [Pan paniscus]" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 1 22 no REF XP_008009272 . "PREDICTED: C-C motif chemokine 5 [Chlorocebus sabaeus]" . . . . . 100.00 193 97.06 98.53 1.84e-40 . . . . 16803 1 23 no SP P13501 . "RecName: Full=C-C motif chemokine 5; AltName: Full=EoCP; AltName: Full=Eosinophil chemotactic cytokine; AltName: Full=SIS-delta" . . . . . 100.00 91 98.53 98.53 5.68e-42 . . . . 16803 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 . SER . 16803 1 2 . PRO . 16803 1 3 . TYR . 16803 1 4 . SER . 16803 1 5 . SER . 16803 1 6 . ASP . 16803 1 7 . THR . 16803 1 8 . THR . 16803 1 9 . PRO . 16803 1 10 . CYS . 16803 1 11 . CYS . 16803 1 12 . PHE . 16803 1 13 . ALA . 16803 1 14 . TYR . 16803 1 15 . ILE . 16803 1 16 . ALA . 16803 1 17 . ARG . 16803 1 18 . PRO . 16803 1 19 . LEU . 16803 1 20 . PRO . 16803 1 21 . ARG . 16803 1 22 . ALA . 16803 1 23 . HIS . 16803 1 24 . ILE . 16803 1 25 . LYS . 16803 1 26 . GLU . 16803 1 27 . TYR . 16803 1 28 . PHE . 16803 1 29 . TYR . 16803 1 30 . THR . 16803 1 31 . SER . 16803 1 32 . GLY . 16803 1 33 . LYS . 16803 1 34 . CYS . 16803 1 35 . SER . 16803 1 36 . ASN . 16803 1 37 . PRO . 16803 1 38 . ALA . 16803 1 39 . VAL . 16803 1 40 . VAL . 16803 1 41 . PHE . 16803 1 42 . VAL . 16803 1 43 . THR . 16803 1 44 . ARG . 16803 1 45 . LYS . 16803 1 46 . ASN . 16803 1 47 . ARG . 16803 1 48 . GLN . 16803 1 49 . VAL . 16803 1 50 . CYS . 16803 1 51 . ALA . 16803 1 52 . ASN . 16803 1 53 . PRO . 16803 1 54 . GLU . 16803 1 55 . LYS . 16803 1 56 . LYS . 16803 1 57 . TRP . 16803 1 58 . VAL . 16803 1 59 . ARG . 16803 1 60 . GLU . 16803 1 61 . TYR . 16803 1 62 . ILE . 16803 1 63 . ASN . 16803 1 64 . SER . 16803 1 65 . LEU . 16803 1 66 . SER . 16803 1 67 . MET . 16803 1 68 . SER . 16803 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 . SER 1 1 16803 1 . PRO 2 2 16803 1 . TYR 3 3 16803 1 . SER 4 4 16803 1 . SER 5 5 16803 1 . ASP 6 6 16803 1 . THR 7 7 16803 1 . THR 8 8 16803 1 . PRO 9 9 16803 1 . CYS 10 10 16803 1 . CYS 11 11 16803 1 . PHE 12 12 16803 1 . ALA 13 13 16803 1 . TYR 14 14 16803 1 . ILE 15 15 16803 1 . ALA 16 16 16803 1 . ARG 17 17 16803 1 . PRO 18 18 16803 1 . LEU 19 19 16803 1 . PRO 20 20 16803 1 . ARG 21 21 16803 1 . ALA 22 22 16803 1 . HIS 23 23 16803 1 . ILE 24 24 16803 1 . LYS 25 25 16803 1 . GLU 26 26 16803 1 . TYR 27 27 16803 1 . PHE 28 28 16803 1 . TYR 29 29 16803 1 . THR 30 30 16803 1 . SER 31 31 16803 1 . GLY 32 32 16803 1 . LYS 33 33 16803 1 . CYS 34 34 16803 1 . SER 35 35 16803 1 . ASN 36 36 16803 1 . PRO 37 37 16803 1 . ALA 38 38 16803 1 . VAL 39 39 16803 1 . VAL 40 40 16803 1 . PHE 41 41 16803 1 . VAL 42 42 16803 1 . THR 43 43 16803 1 . ARG 44 44 16803 1 . LYS 45 45 16803 1 . ASN 46 46 16803 1 . ARG 47 47 16803 1 . GLN 48 48 16803 1 . VAL 49 49 16803 1 . CYS 50 50 16803 1 . ALA 51 51 16803 1 . ASN 52 52 16803 1 . PRO 53 53 16803 1 . GLU 54 54 16803 1 . LYS 55 55 16803 1 . LYS 56 56 16803 1 . TRP 57 57 16803 1 . VAL 58 58 16803 1 . ARG 59 59 16803 1 . GLU 60 60 16803 1 . TYR 61 61 16803 1 . ILE 62 62 16803 1 . ASN 63 63 16803 1 . SER 64 64 16803 1 . LEU 65 65 16803 1 . SER 66 66 16803 1 . MET 67 67 16803 1 . SER 68 68 16803 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 16803 _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 $RANTES-E66S . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . '!!!The Protein in natural sources is not the mutant form E66S!!' . . 16803 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 16803 _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 $RANTES-E66S . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pEGV2 . . . . . . 16803 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16803 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16803 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16803 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16803 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16803 1 5 Rantes-E66S '[U-100% 13C; U-100% 15N]' . . 1 $RANTES-E66S . . 2 . . mM . . . . 16803 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16803 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16803 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16803 2 3 Rantes-E66S '[U-100% 15N]' . . 1 $RANTES-E66S . . 0.5 . . mM . . . . 16803 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16803 _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 3.8 . pH 16803 1 pressure 1 . atm 16803 1 temperature 310 . K 16803 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16803 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16803 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16803 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16803 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16803 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16803 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 16803 1 2 spectrometer_2 Bruker DRX . 800 . . . 16803 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 16803 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16803 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16803 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16803 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16803 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16803 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16803 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16803 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16803 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16803 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16803 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16803 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 SER HA H 1 4.447 0.002 . 1 . . . . 1 SER HA . 16803 1 2 . 1 1 1 1 SER HB2 H 1 4.002 0.002 . 2 . . . . 1 SER HB1 . 16803 1 3 . 1 1 1 1 SER HB3 H 1 4.002 0.002 . 2 . . . . 1 SER HB2 . 16803 1 4 . 1 1 1 1 SER CA C 13 56.530 0.002 . 1 . . . . 1 SER CA . 16803 1 5 . 1 1 1 1 SER CB C 13 61.972 0.002 . 1 . . . . 1 SER CB . 16803 1 6 . 1 1 2 2 PRO HA H 1 4.453 0.002 . 1 . . . . 2 PRO HA . 16803 1 7 . 1 1 2 2 PRO HB2 H 1 1.674 0.002 . 2 . . . . 2 PRO HB1 . 16803 1 8 . 1 1 2 2 PRO HB3 H 1 2.239 0.002 . 2 . . . . 2 PRO HB2 . 16803 1 9 . 1 1 2 2 PRO HD2 H 1 3.590 0.002 . 2 . . . . 2 PRO HD1 . 16803 1 10 . 1 1 2 2 PRO HD3 H 1 3.719 0.002 . 2 . . . . 2 PRO HD2 . 16803 1 11 . 1 1 2 2 PRO HG2 H 1 1.851 0.002 . 2 . . . . 2 PRO HG1 . 16803 1 12 . 1 1 2 2 PRO HG3 H 1 1.941 0.002 . 2 . . . . 2 PRO HG2 . 16803 1 13 . 1 1 2 2 PRO C C 13 176.185 0.002 . 1 . . . . 2 PRO C . 16803 1 14 . 1 1 2 2 PRO CA C 13 63.491 0.002 . 1 . . . . 2 PRO CA . 16803 1 15 . 1 1 2 2 PRO CB C 13 31.864 0.002 . 1 . . . . 2 PRO CB . 16803 1 16 . 1 1 2 2 PRO CD C 13 50.522 0.002 . 1 . . . . 2 PRO CD . 16803 1 17 . 1 1 2 2 PRO CG C 13 27.036 0.002 . 1 . . . . 2 PRO CG . 16803 1 18 . 1 1 3 3 TYR H H 1 8.039 0.002 . 1 . . . . 3 TYR HN . 16803 1 19 . 1 1 3 3 TYR HA H 1 4.635 0.002 . 1 . . . . 3 TYR HA . 16803 1 20 . 1 1 3 3 TYR HB2 H 1 2.887 0.002 . 2 . . . . 3 TYR HB1 . 16803 1 21 . 1 1 3 3 TYR HB3 H 1 3.106 0.002 . 2 . . . . 3 TYR HB2 . 16803 1 22 . 1 1 3 3 TYR HD1 H 1 7.156 0.002 . 3 . . . . 3 TYR HD1 . 16803 1 23 . 1 1 3 3 TYR HD2 H 1 7.156 0.002 . 3 . . . . 3 TYR HD2 . 16803 1 24 . 1 1 3 3 TYR HE1 H 1 6.857 0.002 . 3 . . . . 3 TYR HE1 . 16803 1 25 . 1 1 3 3 TYR HE2 H 1 6.857 0.002 . 3 . . . . 3 TYR HE2 . 16803 1 26 . 1 1 3 3 TYR C C 13 176.220 0.002 . 1 . . . . 3 TYR C . 16803 1 27 . 1 1 3 3 TYR CA C 13 57.215 0.002 . 1 . . . . 3 TYR CA . 16803 1 28 . 1 1 3 3 TYR CB C 13 38.643 0.002 . 1 . . . . 3 TYR CB . 16803 1 29 . 1 1 3 3 TYR CD1 C 13 133.297 0.002 . 3 . . . . 3 TYR CD1 . 16803 1 30 . 1 1 3 3 TYR CD2 C 13 133.297 0.002 . 3 . . . . 3 TYR CD2 . 16803 1 31 . 1 1 3 3 TYR CE1 C 13 118.091 0.002 . 3 . . . . 3 TYR CE1 . 16803 1 32 . 1 1 3 3 TYR CE2 C 13 118.091 0.002 . 3 . . . . 3 TYR CE2 . 16803 1 33 . 1 1 3 3 TYR N N 15 119.148 0.005 . 1 . . . . 3 TYR N . 16803 1 34 . 1 1 4 4 SER H H 1 8.225 0.002 . 1 . . . . 4 SER HN . 16803 1 35 . 1 1 4 4 SER HA H 1 4.412 0.002 . 1 . . . . 4 SER HA . 16803 1 36 . 1 1 4 4 SER HB2 H 1 3.851 0.002 . 2 . . . . 4 SER HB1 . 16803 1 37 . 1 1 4 4 SER HB3 H 1 3.929 0.002 . 2 . . . . 4 SER HB2 . 16803 1 38 . 1 1 4 4 SER C C 13 174.314 0.002 . 1 . . . . 4 SER C . 16803 1 39 . 1 1 4 4 SER CA C 13 59.021 0.002 . 1 . . . . 4 SER CA . 16803 1 40 . 1 1 4 4 SER CB C 13 63.707 0.002 . 1 . . . . 4 SER CB . 16803 1 41 . 1 1 4 4 SER N N 15 117.435 0.005 . 1 . . . . 4 SER N . 16803 1 42 . 1 1 5 5 SER H H 1 8.094 0.002 . 1 . . . . 5 SER HN . 16803 1 43 . 1 1 5 5 SER HA H 1 4.467 0.002 . 1 . . . . 5 SER HA . 16803 1 44 . 1 1 5 5 SER HB2 H 1 3.600 0.002 . 2 . . . . 5 SER HB1 . 16803 1 45 . 1 1 5 5 SER HB3 H 1 4.271 0.002 . 2 . . . . 5 SER HB2 . 16803 1 46 . 1 1 5 5 SER C C 13 172.964 0.002 . 1 . . . . 5 SER C . 16803 1 47 . 1 1 5 5 SER CA C 13 57.652 0.002 . 1 . . . . 5 SER CA . 16803 1 48 . 1 1 5 5 SER CB C 13 63.403 0.002 . 1 . . . . 5 SER CB . 16803 1 49 . 1 1 5 5 SER N N 15 114.995 0.005 . 1 . . . . 5 SER N . 16803 1 50 . 1 1 6 6 ASP H H 1 7.704 0.002 . 1 . . . . 6 ASP HN . 16803 1 51 . 1 1 6 6 ASP HA H 1 5.493 0.002 . 1 . . . . 6 ASP HA . 16803 1 52 . 1 1 6 6 ASP HB2 H 1 2.754 0.002 . 2 . . . . 6 ASP HB1 . 16803 1 53 . 1 1 6 6 ASP HB3 H 1 3.025 0.002 . 2 . . . . 6 ASP HB2 . 16803 1 54 . 1 1 6 6 ASP C C 13 177.586 0.002 . 1 . . . . 6 ASP C . 16803 1 55 . 1 1 6 6 ASP CA C 13 53.709 0.002 . 1 . . . . 6 ASP CA . 16803 1 56 . 1 1 6 6 ASP CB C 13 41.211 0.002 . 1 . . . . 6 ASP CB . 16803 1 57 . 1 1 6 6 ASP N N 15 121.610 0.005 . 1 . . . . 6 ASP N . 16803 1 58 . 1 1 7 7 THR H H 1 7.909 0.002 . 1 . . . . 7 THR HN . 16803 1 59 . 1 1 7 7 THR HA H 1 4.228 0.002 . 1 . . . . 7 THR HA . 16803 1 60 . 1 1 7 7 THR HB H 1 4.138 0.002 . 1 . . . . 7 THR HB . 16803 1 61 . 1 1 7 7 THR HG21 H 1 1.181 0.002 . 1 . . . . 7 THR HG21 . 16803 1 62 . 1 1 7 7 THR HG22 H 1 1.181 0.002 . 1 . . . . 7 THR HG21 . 16803 1 63 . 1 1 7 7 THR HG23 H 1 1.181 0.002 . 1 . . . . 7 THR HG21 . 16803 1 64 . 1 1 7 7 THR C C 13 174.262 0.002 . 1 . . . . 7 THR C . 16803 1 65 . 1 1 7 7 THR CA C 13 61.819 0.002 . 1 . . . . 7 THR CA . 16803 1 66 . 1 1 7 7 THR CB C 13 70.896 0.002 . 1 . . . . 7 THR CB . 16803 1 67 . 1 1 7 7 THR CG2 C 13 24.468 0.002 . 1 . . . . 7 THR CG2 . 16803 1 68 . 1 1 7 7 THR N N 15 110.156 0.005 . 1 . . . . 7 THR N . 16803 1 69 . 1 1 8 8 THR H H 1 9.277 0.002 . 1 . . . . 8 THR HN . 16803 1 70 . 1 1 8 8 THR HA H 1 4.995 0.002 . 1 . . . . 8 THR HA . 16803 1 71 . 1 1 8 8 THR HB H 1 4.167 0.002 . 1 . . . . 8 THR HB . 16803 1 72 . 1 1 8 8 THR HG21 H 1 1.389 0.002 . 1 . . . . 8 THR HG21 . 16803 1 73 . 1 1 8 8 THR HG22 H 1 1.389 0.002 . 1 . . . . 8 THR HG21 . 16803 1 74 . 1 1 8 8 THR HG23 H 1 1.389 0.002 . 1 . . . . 8 THR HG21 . 16803 1 75 . 1 1 8 8 THR CA C 13 59.376 0.002 . 1 . . . . 8 THR CA . 16803 1 76 . 1 1 8 8 THR CB C 13 72.824 0.002 . 1 . . . . 8 THR CB . 16803 1 77 . 1 1 8 8 THR CG2 C 13 21.079 0.002 . 1 . . . . 8 THR CG2 . 16803 1 78 . 1 1 8 8 THR N N 15 118.079 0.005 . 1 . . . . 8 THR N . 16803 1 79 . 1 1 9 9 PRO HA H 1 4.706 0.002 . 1 . . . . 9 PRO HA . 16803 1 80 . 1 1 9 9 PRO HB2 H 1 1.843 0.002 . 2 . . . . 9 PRO HB1 . 16803 1 81 . 1 1 9 9 PRO HB3 H 1 2.339 0.002 . 2 . . . . 9 PRO HB2 . 16803 1 82 . 1 1 9 9 PRO HD2 H 1 3.886 0.002 . 2 . . . . 9 PRO HD1 . 16803 1 83 . 1 1 9 9 PRO HD3 H 1 4.047 0.002 . 2 . . . . 9 PRO HD2 . 16803 1 84 . 1 1 9 9 PRO HG2 H 1 2.264 0.002 . 2 . . . . 9 PRO HG1 . 16803 1 85 . 1 1 9 9 PRO HG3 H 1 2.422 0.002 . 2 . . . . 9 PRO HG2 . 16803 1 86 . 1 1 9 9 PRO C C 13 176.625 0.002 . 1 . . . . 9 PRO C . 16803 1 87 . 1 1 9 9 PRO CA C 13 62.462 0.002 . 1 . . . . 9 PRO CA . 16803 1 88 . 1 1 9 9 PRO CB C 13 32.069 0.002 . 1 . . . . 9 PRO CB . 16803 1 89 . 1 1 9 9 PRO CD C 13 51.073 0.002 . 1 . . . . 9 PRO CD . 16803 1 90 . 1 1 9 9 PRO CG C 13 27.550 0.002 . 1 . . . . 9 PRO CG . 16803 1 91 . 1 1 10 10 CYS H H 1 9.063 0.002 . 1 . . . . 10 CYS HN . 16803 1 92 . 1 1 10 10 CYS HA H 1 5.393 0.002 . 1 . . . . 10 CYS HA . 16803 1 93 . 1 1 10 10 CYS HB2 H 1 2.522 0.002 . 2 . . . . 10 CYS HB1 . 16803 1 94 . 1 1 10 10 CYS HB3 H 1 3.177 0.002 . 2 . . . . 10 CYS HB2 . 16803 1 95 . 1 1 10 10 CYS C C 13 173.817 0.002 . 1 . . . . 10 CYS C . 16803 1 96 . 1 1 10 10 CYS CA C 13 51.179 0.002 . 1 . . . . 10 CYS CA . 16803 1 97 . 1 1 10 10 CYS CB C 13 40.989 0.002 . 1 . . . . 10 CYS CB . 16803 1 98 . 1 1 10 10 CYS N N 15 118.903 0.005 . 1 . . . . 10 CYS N . 16803 1 99 . 1 1 11 11 CYS H H 1 9.138 0.002 . 1 . . . . 11 CYS HN . 16803 1 100 . 1 1 11 11 CYS HA H 1 4.865 0.002 . 1 . . . . 11 CYS HA . 16803 1 101 . 1 1 11 11 CYS HB2 H 1 2.381 0.002 . 2 . . . . 11 CYS HB1 . 16803 1 102 . 1 1 11 11 CYS HB3 H 1 2.818 0.002 . 2 . . . . 11 CYS HB2 . 16803 1 103 . 1 1 11 11 CYS C C 13 174.964 0.002 . 1 . . . . 11 CYS C . 16803 1 104 . 1 1 11 11 CYS CA C 13 54.955 0.002 . 1 . . . . 11 CYS CA . 16803 1 105 . 1 1 11 11 CYS CB C 13 44.806 0.002 . 1 . . . . 11 CYS CB . 16803 1 106 . 1 1 11 11 CYS N N 15 117.547 0.005 . 1 . . . . 11 CYS N . 16803 1 107 . 1 1 12 12 PHE H H 1 9.245 0.002 . 1 . . . . 12 PHE HN . 16803 1 108 . 1 1 12 12 PHE HA H 1 4.300 0.002 . 1 . . . . 12 PHE HA . 16803 1 109 . 1 1 12 12 PHE HB2 H 1 2.547 0.002 . 2 . . . . 12 PHE HB1 . 16803 1 110 . 1 1 12 12 PHE HB3 H 1 3.353 0.002 . 2 . . . . 12 PHE HB2 . 16803 1 111 . 1 1 12 12 PHE HD1 H 1 7.183 0.002 . 3 . . . . 12 PHE HD1 . 16803 1 112 . 1 1 12 12 PHE HD2 H 1 7.183 0.002 . 3 . . . . 12 PHE HD2 . 16803 1 113 . 1 1 12 12 PHE HE1 H 1 7.203 0.002 . 3 . . . . 12 PHE HE1 . 16803 1 114 . 1 1 12 12 PHE HE2 H 1 7.203 0.002 . 3 . . . . 12 PHE HE2 . 16803 1 115 . 1 1 12 12 PHE HZ H 1 7.186 0.002 . 1 . . . . 12 PHE HZ . 16803 1 116 . 1 1 12 12 PHE C C 13 173.074 0.002 . 1 . . . . 12 PHE C . 16803 1 117 . 1 1 12 12 PHE CA C 13 58.160 0.002 . 1 . . . . 12 PHE CA . 16803 1 118 . 1 1 12 12 PHE CB C 13 40.232 0.002 . 1 . . . . 12 PHE CB . 16803 1 119 . 1 1 12 12 PHE CD1 C 13 131.679 0.002 . 3 . . . . 12 PHE CD1 . 16803 1 120 . 1 1 12 12 PHE CD2 C 13 131.679 0.002 . 3 . . . . 12 PHE CD2 . 16803 1 121 . 1 1 12 12 PHE CE1 C 13 131.679 0.002 . 3 . . . . 12 PHE CE1 . 16803 1 122 . 1 1 12 12 PHE CE2 C 13 131.679 0.002 . 3 . . . . 12 PHE CE2 . 16803 1 123 . 1 1 12 12 PHE CZ C 13 129.738 0.002 . 1 . . . . 12 PHE CZ . 16803 1 124 . 1 1 12 12 PHE N N 15 120.354 0.005 . 1 . . . . 12 PHE N . 16803 1 125 . 1 1 13 13 ALA H H 1 7.607 0.002 . 1 . . . . 13 ALA HN . 16803 1 126 . 1 1 13 13 ALA HA H 1 4.006 0.002 . 1 . . . . 13 ALA HA . 16803 1 127 . 1 1 13 13 ALA HB1 H 1 1.293 0.002 . 1 . . . . 13 ALA HB1 . 16803 1 128 . 1 1 13 13 ALA HB2 H 1 1.293 0.002 . 1 . . . . 13 ALA HB1 . 16803 1 129 . 1 1 13 13 ALA HB3 H 1 1.293 0.002 . 1 . . . . 13 ALA HB1 . 16803 1 130 . 1 1 13 13 ALA C C 13 173.909 0.002 . 1 . . . . 13 ALA C . 16803 1 131 . 1 1 13 13 ALA CA C 13 51.099 0.002 . 1 . . . . 13 ALA CA . 16803 1 132 . 1 1 13 13 ALA CB C 13 21.284 0.002 . 1 . . . . 13 ALA CB . 16803 1 133 . 1 1 13 13 ALA N N 15 122.146 0.005 . 1 . . . . 13 ALA N . 16803 1 134 . 1 1 14 14 TYR H H 1 8.028 0.002 . 1 . . . . 14 TYR HN . 16803 1 135 . 1 1 14 14 TYR HA H 1 4.939 0.002 . 1 . . . . 14 TYR HA . 16803 1 136 . 1 1 14 14 TYR HB2 H 1 2.688 0.002 . 2 . . . . 14 TYR HB1 . 16803 1 137 . 1 1 14 14 TYR HB3 H 1 3.161 0.002 . 2 . . . . 14 TYR HB2 . 16803 1 138 . 1 1 14 14 TYR HD1 H 1 6.820 0.002 . 3 . . . . 14 TYR HD1 . 16803 1 139 . 1 1 14 14 TYR HD2 H 1 6.820 0.002 . 3 . . . . 14 TYR HD2 . 16803 1 140 . 1 1 14 14 TYR HE1 H 1 6.766 0.002 . 3 . . . . 14 TYR HE1 . 16803 1 141 . 1 1 14 14 TYR HE2 H 1 6.766 0.002 . 3 . . . . 14 TYR HE2 . 16803 1 142 . 1 1 14 14 TYR C C 13 176.922 0.002 . 1 . . . . 14 TYR C . 16803 1 143 . 1 1 14 14 TYR CA C 13 54.580 0.002 . 1 . . . . 14 TYR CA . 16803 1 144 . 1 1 14 14 TYR CB C 13 42.076 0.002 . 1 . . . . 14 TYR CB . 16803 1 145 . 1 1 14 14 TYR CD1 C 13 133.297 0.002 . 3 . . . . 14 TYR CD1 . 16803 1 146 . 1 1 14 14 TYR CD2 C 13 133.297 0.002 . 3 . . . . 14 TYR CD2 . 16803 1 147 . 1 1 14 14 TYR CE1 C 13 117.123 0.002 . 3 . . . . 14 TYR CE1 . 16803 1 148 . 1 1 14 14 TYR CE2 C 13 117.123 0.002 . 3 . . . . 14 TYR CE2 . 16803 1 149 . 1 1 14 14 TYR N N 15 113.261 0.005 . 1 . . . . 14 TYR N . 16803 1 150 . 1 1 15 15 ILE H H 1 9.073 0.002 . 1 . . . . 15 ILE HN . 16803 1 151 . 1 1 15 15 ILE HA H 1 4.387 0.002 . 1 . . . . 15 ILE HA . 16803 1 152 . 1 1 15 15 ILE HB H 1 2.105 0.002 . 1 . . . . 15 ILE HB . 16803 1 153 . 1 1 15 15 ILE HD11 H 1 1.085 0.002 . 1 . . . . 15 ILE HD11 . 16803 1 154 . 1 1 15 15 ILE HD12 H 1 1.085 0.002 . 1 . . . . 15 ILE HD11 . 16803 1 155 . 1 1 15 15 ILE HD13 H 1 1.085 0.002 . 1 . . . . 15 ILE HD11 . 16803 1 156 . 1 1 15 15 ILE HG12 H 1 1.649 0.002 . 9 . . . . 15 ILE HG11 . 16803 1 157 . 1 1 15 15 ILE HG13 H 1 1.760 0.002 . 9 . . . . 15 ILE HG12 . 16803 1 158 . 1 1 15 15 ILE HG21 H 1 1.332 0.002 . 1 . . . . 15 ILE HG21 . 16803 1 159 . 1 1 15 15 ILE HG22 H 1 1.332 0.002 . 1 . . . . 15 ILE HG21 . 16803 1 160 . 1 1 15 15 ILE HG23 H 1 1.332 0.002 . 1 . . . . 15 ILE HG21 . 16803 1 161 . 1 1 15 15 ILE C C 13 175.702 0.002 . 1 . . . . 15 ILE C . 16803 1 162 . 1 1 15 15 ILE CA C 13 61.667 0.002 . 1 . . . . 15 ILE CA . 16803 1 163 . 1 1 15 15 ILE CB C 13 38.849 0.002 . 1 . . . . 15 ILE CB . 16803 1 164 . 1 1 15 15 ILE CD1 C 13 14.710 0.002 . 1 . . . . 15 ILE CD1 . 16803 1 165 . 1 1 15 15 ILE CG1 C 13 28.782 0.002 . 1 . . . . 15 ILE CG1 . 16803 1 166 . 1 1 15 15 ILE CG2 C 13 17.586 0.002 . 1 . . . . 15 ILE CG2 . 16803 1 167 . 1 1 15 15 ILE N N 15 123.500 0.005 . 1 . . . . 15 ILE N . 16803 1 168 . 1 1 16 16 ALA H H 1 8.498 0.002 . 1 . . . . 16 ALA HN . 16803 1 169 . 1 1 16 16 ALA HA H 1 4.460 0.002 . 1 . . . . 16 ALA HA . 16803 1 170 . 1 1 16 16 ALA HB1 H 1 1.549 0.002 . 1 . . . . 16 ALA HB1 . 16803 1 171 . 1 1 16 16 ALA HB2 H 1 1.549 0.002 . 1 . . . . 16 ALA HB1 . 16803 1 172 . 1 1 16 16 ALA HB3 H 1 1.549 0.002 . 1 . . . . 16 ALA HB1 . 16803 1 173 . 1 1 16 16 ALA C C 13 177.625 0.002 . 1 . . . . 16 ALA C . 16803 1 174 . 1 1 16 16 ALA CA C 13 54.009 0.002 . 1 . . . . 16 ALA CA . 16803 1 175 . 1 1 16 16 ALA CB C 13 20.051 0.002 . 1 . . . . 16 ALA CB . 16803 1 176 . 1 1 16 16 ALA N N 15 127.577 0.005 . 1 . . . . 16 ALA N . 16803 1 177 . 1 1 17 17 ARG H H 1 7.495 0.002 . 1 . . . . 17 ARG HN . 16803 1 178 . 1 1 17 17 ARG HA H 1 4.510 0.002 . 1 . . . . 17 ARG HA . 16803 1 179 . 1 1 17 17 ARG HB2 H 1 1.527 0.002 . 2 . . . . 17 ARG HB1 . 16803 1 180 . 1 1 17 17 ARG HB3 H 1 1.663 0.002 . 2 . . . . 17 ARG HB2 . 16803 1 181 . 1 1 17 17 ARG HD2 H 1 3.113 0.002 . 2 . . . . 17 ARG HD1 . 16803 1 182 . 1 1 17 17 ARG HD3 H 1 3.113 0.002 . 2 . . . . 17 ARG HD2 . 16803 1 183 . 1 1 17 17 ARG HG2 H 1 1.486 0.002 . 2 . . . . 17 ARG HG1 . 16803 1 184 . 1 1 17 17 ARG HG3 H 1 1.486 0.002 . 2 . . . . 17 ARG HG2 . 16803 1 185 . 1 1 17 17 ARG CA C 13 52.406 0.002 . 1 . . . . 17 ARG CA . 16803 1 186 . 1 1 17 17 ARG CB C 13 31.108 0.002 . 1 . . . . 17 ARG CB . 16803 1 187 . 1 1 17 17 ARG CD C 13 43.163 0.002 . 1 . . . . 17 ARG CD . 16803 1 188 . 1 1 17 17 ARG CG C 13 26.317 0.002 . 1 . . . . 17 ARG CG . 16803 1 189 . 1 1 17 17 ARG N N 15 117.328 0.005 . 1 . . . . 17 ARG N . 16803 1 190 . 1 1 18 18 PRO HA H 1 1.870 0.002 . 1 . . . . 18 PRO HA . 16803 1 191 . 1 1 18 18 PRO HB2 H 1 0.759 0.002 . 2 . . . . 18 PRO HB1 . 16803 1 192 . 1 1 18 18 PRO HB3 H 1 1.067 0.002 . 2 . . . . 18 PRO HB2 . 16803 1 193 . 1 1 18 18 PRO HD2 H 1 2.931 0.002 . 2 . . . . 18 PRO HD1 . 16803 1 194 . 1 1 18 18 PRO HD3 H 1 3.082 0.002 . 2 . . . . 18 PRO HD2 . 16803 1 195 . 1 1 18 18 PRO HG2 H 1 0.508 0.002 . 2 . . . . 18 PRO HG1 . 16803 1 196 . 1 1 18 18 PRO HG3 H 1 1.455 0.002 . 2 . . . . 18 PRO HG2 . 16803 1 197 . 1 1 18 18 PRO C C 13 176.773 0.002 . 1 . . . . 18 PRO C . 16803 1 198 . 1 1 18 18 PRO CA C 13 62.063 0.002 . 1 . . . . 18 PRO CA . 16803 1 199 . 1 1 18 18 PRO CB C 13 31.350 0.002 . 1 . . . . 18 PRO CB . 16803 1 200 . 1 1 18 18 PRO CD C 13 49.839 0.002 . 1 . . . . 18 PRO CD . 16803 1 201 . 1 1 18 18 PRO CG C 13 26.317 0.002 . 1 . . . . 18 PRO CG . 16803 1 202 . 1 1 19 19 LEU H H 1 5.392 0.002 . 1 . . . . 19 LEU HN . 16803 1 203 . 1 1 19 19 LEU HA H 1 4.462 0.002 . 1 . . . . 19 LEU HA . 16803 1 204 . 1 1 19 19 LEU HB2 H 1 1.349 0.002 . 2 . . . . 19 LEU HB1 . 16803 1 205 . 1 1 19 19 LEU HB3 H 1 1.417 0.002 . 2 . . . . 19 LEU HB2 . 16803 1 206 . 1 1 19 19 LEU HD11 H 1 0.906 0.002 . 4 . . . . 19 LEU HD11 . 16803 1 207 . 1 1 19 19 LEU HD12 H 1 0.906 0.002 . 4 . . . . 19 LEU HD11 . 16803 1 208 . 1 1 19 19 LEU HD13 H 1 0.906 0.002 . 4 . . . . 19 LEU HD11 . 16803 1 209 . 1 1 19 19 LEU HD21 H 1 0.946 0.002 . 4 . . . . 19 LEU HD21 . 16803 1 210 . 1 1 19 19 LEU HD22 H 1 0.946 0.002 . 4 . . . . 19 LEU HD21 . 16803 1 211 . 1 1 19 19 LEU HD23 H 1 0.946 0.002 . 4 . . . . 19 LEU HD21 . 16803 1 212 . 1 1 19 19 LEU HG H 1 1.671 0.002 . 1 . . . . 19 LEU HG . 16803 1 213 . 1 1 19 19 LEU CA C 13 52.650 0.002 . 1 . . . . 19 LEU CA . 16803 1 214 . 1 1 19 19 LEU CB C 13 42.649 0.002 . 1 . . . . 19 LEU CB . 16803 1 215 . 1 1 19 19 LEU CD1 C 13 26.214 0.002 . 2 . . . . 19 LEU CD1 . 16803 1 216 . 1 1 19 19 LEU CD2 C 13 24.674 0.002 . 2 . . . . 19 LEU CD2 . 16803 1 217 . 1 1 19 19 LEU CG C 13 27.372 0.002 . 1 . . . . 19 LEU CG . 16803 1 218 . 1 1 19 19 LEU N N 15 122.253 0.005 . 1 . . . . 19 LEU N . 16803 1 219 . 1 1 20 20 PRO HA H 1 4.244 0.002 . 1 . . . . 20 PRO HA . 16803 1 220 . 1 1 20 20 PRO HB2 H 1 1.179 0.002 . 2 . . . . 20 PRO HB1 . 16803 1 221 . 1 1 20 20 PRO HB3 H 1 2.098 0.002 . 2 . . . . 20 PRO HB2 . 16803 1 222 . 1 1 20 20 PRO HD2 H 1 3.183 0.002 . 2 . . . . 20 PRO HD1 . 16803 1 223 . 1 1 20 20 PRO HD3 H 1 3.740 0.002 . 2 . . . . 20 PRO HD2 . 16803 1 224 . 1 1 20 20 PRO HG2 H 1 1.606 0.002 . 2 . . . . 20 PRO HG1 . 16803 1 225 . 1 1 20 20 PRO HG3 H 1 1.779 0.002 . 2 . . . . 20 PRO HG2 . 16803 1 226 . 1 1 20 20 PRO C C 13 177.771 0.002 . 1 . . . . 20 PRO C . 16803 1 227 . 1 1 20 20 PRO CA C 13 62.850 0.002 . 1 . . . . 20 PRO CA . 16803 1 228 . 1 1 20 20 PRO CB C 13 30.939 0.002 . 1 . . . . 20 PRO CB . 16803 1 229 . 1 1 20 20 PRO CD C 13 50.190 0.002 . 1 . . . . 20 PRO CD . 16803 1 230 . 1 1 20 20 PRO CG C 13 27.755 0.002 . 1 . . . . 20 PRO CG . 16803 1 231 . 1 1 21 21 ARG H H 1 8.461 0.002 . 1 . . . . 21 ARG HN . 16803 1 232 . 1 1 21 21 ARG HA H 1 3.430 0.002 . 1 . . . . 21 ARG HA . 16803 1 233 . 1 1 21 21 ARG HB2 H 1 1.389 0.002 . 2 . . . . 21 ARG HB1 . 16803 1 234 . 1 1 21 21 ARG HB3 H 1 1.554 0.002 . 2 . . . . 21 ARG HB2 . 16803 1 235 . 1 1 21 21 ARG HD2 H 1 2.358 0.002 . 2 . . . . 21 ARG HD1 . 16803 1 236 . 1 1 21 21 ARG HD3 H 1 2.788 0.002 . 2 . . . . 21 ARG HD2 . 16803 1 237 . 1 1 21 21 ARG HG2 H 1 1.127 0.002 . 2 . . . . 21 ARG HG1 . 16803 1 238 . 1 1 21 21 ARG HG3 H 1 1.322 0.002 . 2 . . . . 21 ARG HG2 . 16803 1 239 . 1 1 21 21 ARG C C 13 178.771 0.002 . 1 . . . . 21 ARG C . 16803 1 240 . 1 1 21 21 ARG CA C 13 58.623 0.002 . 1 . . . . 21 ARG CA . 16803 1 241 . 1 1 21 21 ARG CB C 13 29.193 0.002 . 1 . . . . 21 ARG CB . 16803 1 242 . 1 1 21 21 ARG CD C 13 42.136 0.002 . 1 . . . . 21 ARG CD . 16803 1 243 . 1 1 21 21 ARG CG C 13 26.831 0.002 . 1 . . . . 21 ARG CG . 16803 1 244 . 1 1 21 21 ARG N N 15 128.067 0.005 . 1 . . . . 21 ARG N . 16803 1 245 . 1 1 22 22 ALA H H 1 8.588 0.002 . 1 . . . . 22 ALA HN . 16803 1 246 . 1 1 22 22 ALA HA H 1 4.213 0.002 . 1 . . . . 22 ALA HA . 16803 1 247 . 1 1 22 22 ALA HB1 H 1 1.355 0.002 . 1 . . . . 22 ALA HB1 . 16803 1 248 . 1 1 22 22 ALA HB2 H 1 1.355 0.002 . 1 . . . . 22 ALA HB1 . 16803 1 249 . 1 1 22 22 ALA HB3 H 1 1.355 0.002 . 1 . . . . 22 ALA HB1 . 16803 1 250 . 1 1 22 22 ALA C C 13 178.511 0.002 . 1 . . . . 22 ALA C . 16803 1 251 . 1 1 22 22 ALA CA C 13 53.590 0.002 . 1 . . . . 22 ALA CA . 16803 1 252 . 1 1 22 22 ALA CB C 13 18.202 0.002 . 1 . . . . 22 ALA CB . 16803 1 253 . 1 1 22 22 ALA N N 15 118.399 0.005 . 1 . . . . 22 ALA N . 16803 1 254 . 1 1 23 23 HIS H H 1 7.796 0.002 . 1 . . . . 23 HIS HN . 16803 1 255 . 1 1 23 23 HIS HA H 1 4.705 0.002 . 1 . . . . 23 HIS HA . 16803 1 256 . 1 1 23 23 HIS HB2 H 1 3.120 0.002 . 2 . . . . 23 HIS HB1 . 16803 1 257 . 1 1 23 23 HIS HB3 H 1 3.648 0.002 . 2 . . . . 23 HIS HB2 . 16803 1 258 . 1 1 23 23 HIS HD2 H 1 6.906 0.002 . 1 . . . . 23 HIS HD2 . 16803 1 259 . 1 1 23 23 HIS HE1 H 1 8.537 0.002 . 1 . . . . 23 HIS HE1 . 16803 1 260 . 1 1 23 23 HIS C C 13 174.076 0.002 . 1 . . . . 23 HIS C . 16803 1 261 . 1 1 23 23 HIS CA C 13 54.529 0.002 . 1 . . . . 23 HIS CA . 16803 1 262 . 1 1 23 23 HIS CB C 13 29.319 0.002 . 1 . . . . 23 HIS CB . 16803 1 263 . 1 1 23 23 HIS CD2 C 13 117.444 0.002 . 1 . . . . 23 HIS CD2 . 16803 1 264 . 1 1 23 23 HIS CE1 C 13 137.267 0.002 . 1 . . . . 23 HIS CE1 . 16803 1 265 . 1 1 23 23 HIS N N 15 112.404 0.005 . 1 . . . . 23 HIS N . 16803 1 266 . 1 1 24 24 ILE H H 1 7.621 0.002 . 1 . . . . 24 ILE HN . 16803 1 267 . 1 1 24 24 ILE HA H 1 4.072 0.002 . 1 . . . . 24 ILE HA . 16803 1 268 . 1 1 24 24 ILE HB H 1 1.849 0.002 . 1 . . . . 24 ILE HB . 16803 1 269 . 1 1 24 24 ILE HD11 H 1 0.406 0.002 . 1 . . . . 24 ILE HD11 . 16803 1 270 . 1 1 24 24 ILE HD12 H 1 0.406 0.002 . 1 . . . . 24 ILE HD11 . 16803 1 271 . 1 1 24 24 ILE HD13 H 1 0.406 0.002 . 1 . . . . 24 ILE HD11 . 16803 1 272 . 1 1 24 24 ILE HG12 H 1 0.798 0.002 . 9 . . . . 24 ILE HG11 . 16803 1 273 . 1 1 24 24 ILE HG13 H 1 1.544 0.002 . 9 . . . . 24 ILE HG12 . 16803 1 274 . 1 1 24 24 ILE HG21 H 1 1.019 0.002 . 4 . . . . 24 ILE HG21 . 16803 1 275 . 1 1 24 24 ILE HG22 H 1 1.019 0.002 . 4 . . . . 24 ILE HG21 . 16803 1 276 . 1 1 24 24 ILE HG23 H 1 1.019 0.002 . 4 . . . . 24 ILE HG21 . 16803 1 277 . 1 1 24 24 ILE C C 13 174.409 0.002 . 1 . . . . 24 ILE C . 16803 1 278 . 1 1 24 24 ILE CA C 13 62.019 0.002 . 1 . . . . 24 ILE CA . 16803 1 279 . 1 1 24 24 ILE CB C 13 39.054 0.002 . 1 . . . . 24 ILE CB . 16803 1 280 . 1 1 24 24 ILE CD1 C 13 13.991 0.002 . 1 . . . . 24 ILE CD1 . 16803 1 281 . 1 1 24 24 ILE CG1 C 13 27.550 0.002 . 1 . . . . 24 ILE CG1 . 16803 1 282 . 1 1 24 24 ILE CG2 C 13 19.230 0.002 . 1 . . . . 24 ILE CG2 . 16803 1 283 . 1 1 24 24 ILE N N 15 119.683 0.005 . 1 . . . . 24 ILE N . 16803 1 284 . 1 1 25 25 LYS H H 1 9.372 0.002 . 1 . . . . 25 LYS HN . 16803 1 285 . 1 1 25 25 LYS HA H 1 4.599 0.002 . 1 . . . . 25 LYS HA . 16803 1 286 . 1 1 25 25 LYS HB2 H 1 1.678 0.002 . 2 . . . . 25 LYS HB1 . 16803 1 287 . 1 1 25 25 LYS HB3 H 1 1.678 0.002 . 2 . . . . 25 LYS HB2 . 16803 1 288 . 1 1 25 25 LYS HD2 H 1 1.638 0.002 . 2 . . . . 25 LYS HD1 . 16803 1 289 . 1 1 25 25 LYS HD3 H 1 1.744 0.002 . 2 . . . . 25 LYS HD2 . 16803 1 290 . 1 1 25 25 LYS HE2 H 1 2.929 0.002 . 2 . . . . 25 LYS HE1 . 16803 1 291 . 1 1 25 25 LYS HE3 H 1 3.077 0.002 . 2 . . . . 25 LYS HE2 . 16803 1 292 . 1 1 25 25 LYS HG2 H 1 1.322 0.002 . 2 . . . . 25 LYS HG1 . 16803 1 293 . 1 1 25 25 LYS HG3 H 1 1.322 0.002 . 2 . . . . 25 LYS HG2 . 16803 1 294 . 1 1 25 25 LYS C C 13 175.591 0.002 . 1 . . . . 25 LYS C . 16803 1 295 . 1 1 25 25 LYS CA C 13 56.829 0.002 . 1 . . . . 25 LYS CA . 16803 1 296 . 1 1 25 25 LYS CB C 13 35.459 0.002 . 1 . . . . 25 LYS CB . 16803 1 297 . 1 1 25 25 LYS CD C 13 29.912 0.002 . 1 . . . . 25 LYS CD . 16803 1 298 . 1 1 25 25 LYS CE C 13 41.827 0.002 . 1 . . . . 25 LYS CE . 16803 1 299 . 1 1 25 25 LYS CG C 13 24.366 0.002 . 1 . . . . 25 LYS CG . 16803 1 300 . 1 1 25 25 LYS N N 15 124.665 0.005 . 1 . . . . 25 LYS N . 16803 1 301 . 1 1 26 26 GLU H H 1 7.952 0.002 . 1 . . . . 26 GLU HN . 16803 1 302 . 1 1 26 26 GLU HA H 1 4.962 0.002 . 1 . . . . 26 GLU HA . 16803 1 303 . 1 1 26 26 GLU HB2 H 1 2.149 0.002 . 2 . . . . 26 GLU HB1 . 16803 1 304 . 1 1 26 26 GLU HB3 H 1 2.375 0.002 . 2 . . . . 26 GLU HB2 . 16803 1 305 . 1 1 26 26 GLU HG2 H 1 2.259 0.002 . 2 . . . . 26 GLU HG1 . 16803 1 306 . 1 1 26 26 GLU C C 13 172.892 0.002 . 1 . . . . 26 GLU C . 16803 1 307 . 1 1 26 26 GLU CA C 13 54.951 0.002 . 1 . . . . 26 GLU CA . 16803 1 308 . 1 1 26 26 GLU CB C 13 31.556 0.002 . 1 . . . . 26 GLU CB . 16803 1 309 . 1 1 26 26 GLU CG C 13 32.891 0.002 . 1 . . . . 26 GLU CG . 16803 1 310 . 1 1 26 26 GLU N N 15 114.759 0.005 . 1 . . . . 26 GLU N . 16803 1 311 . 1 1 27 27 TYR H H 1 8.340 0.002 . 1 . . . . 27 TYR HN . 16803 1 312 . 1 1 27 27 TYR HA H 1 6.015 0.002 . 1 . . . . 27 TYR HA . 16803 1 313 . 1 1 27 27 TYR HB2 H 1 2.540 0.002 . 2 . . . . 27 TYR HB1 . 16803 1 314 . 1 1 27 27 TYR HB3 H 1 2.750 0.002 . 2 . . . . 27 TYR HB2 . 16803 1 315 . 1 1 27 27 TYR HD1 H 1 6.532 0.002 . 3 . . . . 27 TYR HD1 . 16803 1 316 . 1 1 27 27 TYR HD2 H 1 6.532 0.002 . 3 . . . . 27 TYR HD2 . 16803 1 317 . 1 1 27 27 TYR HE1 H 1 6.620 0.002 . 3 . . . . 27 TYR HE1 . 16803 1 318 . 1 1 27 27 TYR HE2 H 1 6.620 0.002 . 3 . . . . 27 TYR HE2 . 16803 1 319 . 1 1 27 27 TYR C C 13 173.040 0.002 . 1 . . . . 27 TYR C . 16803 1 320 . 1 1 27 27 TYR CA C 13 55.859 0.002 . 1 . . . . 27 TYR CA . 16803 1 321 . 1 1 27 27 TYR CB C 13 43.008 0.002 . 1 . . . . 27 TYR CB . 16803 1 322 . 1 1 27 27 TYR CD1 C 13 132.650 0.002 . 3 . . . . 27 TYR CD1 . 16803 1 323 . 1 1 27 27 TYR CD2 C 13 132.650 0.002 . 3 . . . . 27 TYR CD2 . 16803 1 324 . 1 1 27 27 TYR CE1 C 13 118.414 0.002 . 3 . . . . 27 TYR CE1 . 16803 1 325 . 1 1 27 27 TYR CE2 C 13 118.414 0.002 . 3 . . . . 27 TYR CE2 . 16803 1 326 . 1 1 27 27 TYR N N 15 117.328 0.005 . 1 . . . . 27 TYR N . 16803 1 327 . 1 1 28 28 PHE H H 1 8.514 0.002 . 1 . . . . 28 PHE HN . 16803 1 328 . 1 1 28 28 PHE HA H 1 4.447 0.002 . 1 . . . . 28 PHE HA . 16803 1 329 . 1 1 28 28 PHE HB2 H 1 3.078 0.002 . 2 . . . . 28 PHE HB1 . 16803 1 330 . 1 1 28 28 PHE HB3 H 1 3.143 0.002 . 2 . . . . 28 PHE HB2 . 16803 1 331 . 1 1 28 28 PHE HD1 H 1 6.887 0.002 . 3 . . . . 28 PHE HD1 . 16803 1 332 . 1 1 28 28 PHE HD2 H 1 6.887 0.002 . 3 . . . . 28 PHE HD2 . 16803 1 333 . 1 1 28 28 PHE HE1 H 1 6.998 0.002 . 3 . . . . 28 PHE HE1 . 16803 1 334 . 1 1 28 28 PHE HE2 H 1 6.998 0.002 . 3 . . . . 28 PHE HE2 . 16803 1 335 . 1 1 28 28 PHE HZ H 1 7.019 0.002 . 1 . . . . 28 PHE HZ . 16803 1 336 . 1 1 28 28 PHE C C 13 172.854 0.002 . 1 . . . . 28 PHE C . 16803 1 337 . 1 1 28 28 PHE CA C 13 56.530 0.002 . 1 . . . . 28 PHE CA . 16803 1 338 . 1 1 28 28 PHE CB C 13 40.279 0.002 . 1 . . . . 28 PHE CB . 16803 1 339 . 1 1 28 28 PHE CD1 C 13 132.973 0.002 . 3 . . . . 28 PHE CD1 . 16803 1 340 . 1 1 28 28 PHE CD2 C 13 132.973 0.002 . 3 . . . . 28 PHE CD2 . 16803 1 341 . 1 1 28 28 PHE CE1 C 13 130.385 0.002 . 3 . . . . 28 PHE CE1 . 16803 1 342 . 1 1 28 28 PHE CE2 C 13 130.385 0.002 . 3 . . . . 28 PHE CE2 . 16803 1 343 . 1 1 28 28 PHE CZ C 13 128.767 0.002 . 1 . . . . 28 PHE CZ . 16803 1 344 . 1 1 28 28 PHE N N 15 114.545 0.005 . 1 . . . . 28 PHE N . 16803 1 345 . 1 1 29 29 TYR H H 1 8.937 0.002 . 1 . . . . 29 TYR HN . 16803 1 346 . 1 1 29 29 TYR HA H 1 5.186 0.002 . 1 . . . . 29 TYR HA . 16803 1 347 . 1 1 29 29 TYR HB2 H 1 2.870 0.002 . 2 . . . . 29 TYR HB1 . 16803 1 348 . 1 1 29 29 TYR HB3 H 1 3.174 0.002 . 2 . . . . 29 TYR HB2 . 16803 1 349 . 1 1 29 29 TYR HD1 H 1 7.252 0.002 . 3 . . . . 29 TYR HD1 . 16803 1 350 . 1 1 29 29 TYR HD2 H 1 7.252 0.002 . 3 . . . . 29 TYR HD2 . 16803 1 351 . 1 1 29 29 TYR HE1 H 1 6.752 0.002 . 3 . . . . 29 TYR HE1 . 16803 1 352 . 1 1 29 29 TYR HE2 H 1 6.752 0.002 . 3 . . . . 29 TYR HE2 . 16803 1 353 . 1 1 29 29 TYR C C 13 177.700 0.002 . 1 . . . . 29 TYR C . 16803 1 354 . 1 1 29 29 TYR CA C 13 57.567 0.002 . 1 . . . . 29 TYR CA . 16803 1 355 . 1 1 29 29 TYR CB C 13 39.489 0.002 . 1 . . . . 29 TYR CB . 16803 1 356 . 1 1 29 29 TYR CD1 C 13 133.297 0.002 . 3 . . . . 29 TYR CD1 . 16803 1 357 . 1 1 29 29 TYR CD2 C 13 133.297 0.002 . 3 . . . . 29 TYR CD2 . 16803 1 358 . 1 1 29 29 TYR CE1 C 13 117.767 0.002 . 3 . . . . 29 TYR CE1 . 16803 1 359 . 1 1 29 29 TYR CE2 C 13 117.767 0.002 . 3 . . . . 29 TYR CE2 . 16803 1 360 . 1 1 29 29 TYR N N 15 119.460 0.005 . 1 . . . . 29 TYR N . 16803 1 361 . 1 1 30 30 THR H H 1 8.065 0.002 . 1 . . . . 30 THR HN . 16803 1 362 . 1 1 30 30 THR HA H 1 4.583 0.002 . 1 . . . . 30 THR HA . 16803 1 363 . 1 1 30 30 THR HB H 1 4.859 0.002 . 1 . . . . 30 THR HB . 16803 1 364 . 1 1 30 30 THR HG21 H 1 1.115 0.002 . 1 . . . . 30 THR HG21 . 16803 1 365 . 1 1 30 30 THR HG22 H 1 1.115 0.002 . 1 . . . . 30 THR HG21 . 16803 1 366 . 1 1 30 30 THR HG23 H 1 1.115 0.002 . 1 . . . . 30 THR HG21 . 16803 1 367 . 1 1 30 30 THR C C 13 175.220 0.002 . 1 . . . . 30 THR C . 16803 1 368 . 1 1 30 30 THR CA C 13 61.755 0.002 . 1 . . . . 30 THR CA . 16803 1 369 . 1 1 30 30 THR CB C 13 70.773 0.002 . 1 . . . . 30 THR CB . 16803 1 370 . 1 1 30 30 THR CG2 C 13 23.852 0.002 . 1 . . . . 30 THR CG2 . 16803 1 371 . 1 1 30 30 THR N N 15 111.013 0.005 . 1 . . . . 30 THR N . 16803 1 372 . 1 1 31 31 SER H H 1 9.686 0.002 . 1 . . . . 31 SER HN . 16803 1 373 . 1 1 31 31 SER HA H 1 4.183 0.002 . 1 . . . . 31 SER HA . 16803 1 374 . 1 1 31 31 SER HB2 H 1 3.705 0.002 . 2 . . . . 31 SER HB1 . 16803 1 375 . 1 1 31 31 SER HB3 H 1 4.157 0.002 . 2 . . . . 31 SER HB2 . 16803 1 376 . 1 1 31 31 SER C C 13 177.884 0.002 . 1 . . . . 31 SER C . 16803 1 377 . 1 1 31 31 SER CA C 13 58.233 0.002 . 1 . . . . 31 SER CA . 16803 1 378 . 1 1 31 31 SER CB C 13 64.022 0.002 . 1 . . . . 31 SER CB . 16803 1 379 . 1 1 31 31 SER N N 15 115.081 0.005 . 1 . . . . 31 SER N . 16803 1 380 . 1 1 32 32 GLY H H 1 9.029 0.002 . 1 . . . . 32 GLY HN . 16803 1 381 . 1 1 32 32 GLY HA2 H 1 3.807 0.002 . 2 . . . . 32 GLY HA1 . 16803 1 382 . 1 1 32 32 GLY HA3 H 1 4.048 0.002 . 2 . . . . 32 GLY HA2 . 16803 1 383 . 1 1 32 32 GLY C C 13 174.112 0.002 . 1 . . . . 32 GLY C . 16803 1 384 . 1 1 32 32 GLY CA C 13 46.322 0.002 . 1 . . . . 32 GLY CA . 16803 1 385 . 1 1 32 32 GLY N N 15 118.605 0.005 . 1 . . . . 32 GLY N . 16803 1 386 . 1 1 33 33 LYS H H 1 7.951 0.002 . 1 . . . . 33 LYS HN . 16803 1 387 . 1 1 33 33 LYS HA H 1 3.728 0.002 . 1 . . . . 33 LYS HA . 16803 1 388 . 1 1 33 33 LYS HB2 H 1 0.219 0.002 . 2 . . . . 33 LYS HB1 . 16803 1 389 . 1 1 33 33 LYS HB3 H 1 0.521 0.002 . 2 . . . . 33 LYS HB2 . 16803 1 390 . 1 1 33 33 LYS HD2 H 1 1.141 0.002 . 2 . . . . 33 LYS HD1 . 16803 1 391 . 1 1 33 33 LYS HD3 H 1 1.239 0.002 . 2 . . . . 33 LYS HD2 . 16803 1 392 . 1 1 33 33 LYS HE2 H 1 2.736 0.002 . 2 . . . . 33 LYS HE1 . 16803 1 393 . 1 1 33 33 LYS HE3 H 1 2.776 0.002 . 2 . . . . 33 LYS HE2 . 16803 1 394 . 1 1 33 33 LYS HG2 H 1 0.966 0.002 . 2 . . . . 33 LYS HG1 . 16803 1 395 . 1 1 33 33 LYS HG3 H 1 0.966 0.002 . 2 . . . . 33 LYS HG2 . 16803 1 396 . 1 1 33 33 LYS C C 13 178.105 0.002 . 1 . . . . 33 LYS C . 16803 1 397 . 1 1 33 33 LYS CA C 13 57.002 0.002 . 1 . . . . 33 LYS CA . 16803 1 398 . 1 1 33 33 LYS CB C 13 30.529 0.002 . 1 . . . . 33 LYS CB . 16803 1 399 . 1 1 33 33 LYS CD C 13 28.680 0.002 . 1 . . . . 33 LYS CD . 16803 1 400 . 1 1 33 33 LYS CE C 13 42.136 0.002 . 1 . . . . 33 LYS CE . 16803 1 401 . 1 1 33 33 LYS CG C 13 25.187 0.002 . 1 . . . . 33 LYS CG . 16803 1 402 . 1 1 33 33 LYS N N 15 117.114 0.005 . 1 . . . . 33 LYS N . 16803 1 403 . 1 1 34 34 CYS H H 1 7.353 0.002 . 1 . . . . 34 CYS HN . 16803 1 404 . 1 1 34 34 CYS HA H 1 4.540 0.002 . 1 . . . . 34 CYS HA . 16803 1 405 . 1 1 34 34 CYS HB2 H 1 3.756 0.002 . 2 . . . . 34 CYS HB1 . 16803 1 406 . 1 1 34 34 CYS HB3 H 1 2.831 0.002 . 2 . . . . 34 CYS HB2 . 16803 1 407 . 1 1 34 34 CYS C C 13 175.184 0.002 . 1 . . . . 34 CYS C . 16803 1 408 . 1 1 34 34 CYS CA C 13 55.088 0.002 . 1 . . . . 34 CYS CA . 16803 1 409 . 1 1 34 34 CYS CB C 13 38.334 0.002 . 1 . . . . 34 CYS CB . 16803 1 410 . 1 1 34 34 CYS N N 15 116.258 0.005 . 1 . . . . 34 CYS N . 16803 1 411 . 1 1 35 35 SER H H 1 8.621 0.002 . 1 . . . . 35 SER HN . 16803 1 412 . 1 1 35 35 SER HA H 1 4.108 0.002 . 1 . . . . 35 SER HA . 16803 1 413 . 1 1 35 35 SER HB2 H 1 3.964 0.002 . 2 . . . . 35 SER HB1 . 16803 1 414 . 1 1 35 35 SER HB3 H 1 4.062 0.002 . 2 . . . . 35 SER HB2 . 16803 1 415 . 1 1 35 35 SER C C 13 174.260 0.002 . 1 . . . . 35 SER C . 16803 1 416 . 1 1 35 35 SER CA C 13 60.833 0.002 . 1 . . . . 35 SER CA . 16803 1 417 . 1 1 35 35 SER CB C 13 63.293 0.002 . 1 . . . . 35 SER CB . 16803 1 418 . 1 1 35 35 SER N N 15 117.328 0.005 . 1 . . . . 35 SER N . 16803 1 419 . 1 1 36 36 ASN H H 1 8.108 0.002 . 1 . . . . 36 ASN HN . 16803 1 420 . 1 1 36 36 ASN HA H 1 5.307 0.002 . 1 . . . . 36 ASN HA . 16803 1 421 . 1 1 36 36 ASN HB2 H 1 2.485 0.002 . 2 . . . . 36 ASN HB1 . 16803 1 422 . 1 1 36 36 ASN HB3 H 1 2.530 0.002 . 2 . . . . 36 ASN HB2 . 16803 1 423 . 1 1 36 36 ASN HD21 H 1 7.060 0.002 . 2 . . . . 36 ASN HD21 . 16803 1 424 . 1 1 36 36 ASN HD22 H 1 7.141 0.002 . 2 . . . . 36 ASN HD22 . 16803 1 425 . 1 1 36 36 ASN CA C 13 49.926 0.002 . 1 . . . . 36 ASN CA . 16803 1 426 . 1 1 36 36 ASN CB C 13 39.257 0.002 . 1 . . . . 36 ASN CB . 16803 1 427 . 1 1 36 36 ASN N N 15 118.292 0.005 . 1 . . . . 36 ASN N . 16803 1 428 . 1 1 36 36 ASN ND2 N 15 113.047 0.005 . 1 . . . . 36 ASN ND2 . 16803 1 429 . 1 1 37 37 PRO HA H 1 4.499 0.002 . 1 . . . . 37 PRO HA . 16803 1 430 . 1 1 37 37 PRO HB2 H 1 2.248 0.002 . 2 . . . . 37 PRO HB1 . 16803 1 431 . 1 1 37 37 PRO HB3 H 1 1.803 0.002 . 2 . . . . 37 PRO HB2 . 16803 1 432 . 1 1 37 37 PRO HD2 H 1 3.693 0.002 . 2 . . . . 37 PRO HD1 . 16803 1 433 . 1 1 37 37 PRO HD3 H 1 3.907 0.002 . 2 . . . . 37 PRO HD2 . 16803 1 434 . 1 1 37 37 PRO HG2 H 1 2.024 0.002 . 2 . . . . 37 PRO HG1 . 16803 1 435 . 1 1 37 37 PRO HG3 H 1 2.069 0.002 . 2 . . . . 37 PRO HG2 . 16803 1 436 . 1 1 37 37 PRO C C 13 176.182 0.002 . 1 . . . . 37 PRO C . 16803 1 437 . 1 1 37 37 PRO CA C 13 62.356 0.002 . 1 . . . . 37 PRO CA . 16803 1 438 . 1 1 37 37 PRO CB C 13 32.172 0.002 . 1 . . . . 37 PRO CB . 16803 1 439 . 1 1 37 37 PRO CD C 13 50.650 0.002 . 1 . . . . 37 PRO CD . 16803 1 440 . 1 1 37 37 PRO CG C 13 27.036 0.002 . 1 . . . . 37 PRO CG . 16803 1 441 . 1 1 38 38 ALA H H 1 8.117 0.002 . 1 . . . . 38 ALA HN . 16803 1 442 . 1 1 38 38 ALA HA H 1 4.736 0.002 . 1 . . . . 38 ALA HA . 16803 1 443 . 1 1 38 38 ALA HB1 H 1 1.548 0.002 . 1 . . . . 38 ALA HB1 . 16803 1 444 . 1 1 38 38 ALA HB2 H 1 1.548 0.002 . 1 . . . . 38 ALA HB1 . 16803 1 445 . 1 1 38 38 ALA HB3 H 1 1.548 0.002 . 1 . . . . 38 ALA HB1 . 16803 1 446 . 1 1 38 38 ALA C C 13 175.295 0.002 . 1 . . . . 38 ALA C . 16803 1 447 . 1 1 38 38 ALA CA C 13 53.058 0.002 . 1 . . . . 38 ALA CA . 16803 1 448 . 1 1 38 38 ALA CB C 13 23.955 0.002 . 1 . . . . 38 ALA CB . 16803 1 449 . 1 1 38 38 ALA N N 15 121.503 0.005 . 1 . . . . 38 ALA N . 16803 1 450 . 1 1 39 39 VAL H H 1 8.105 0.002 . 1 . . . . 39 VAL HN . 16803 1 451 . 1 1 39 39 VAL HA H 1 4.108 0.002 . 1 . . . . 39 VAL HA . 16803 1 452 . 1 1 39 39 VAL HB H 1 1.098 0.002 . 1 . . . . 39 VAL HB . 16803 1 453 . 1 1 39 39 VAL HG11 H 1 0.214 0.002 . 4 . . . . 39 VAL HG11 . 16803 1 454 . 1 1 39 39 VAL HG12 H 1 0.214 0.002 . 4 . . . . 39 VAL HG11 . 16803 1 455 . 1 1 39 39 VAL HG13 H 1 0.214 0.002 . 4 . . . . 39 VAL HG11 . 16803 1 456 . 1 1 39 39 VAL HG21 H 1 -0.161 0.002 . 2 . . . . 39 VAL HG21 . 16803 1 457 . 1 1 39 39 VAL HG22 H 1 -0.161 0.002 . 2 . . . . 39 VAL HG21 . 16803 1 458 . 1 1 39 39 VAL HG23 H 1 -0.161 0.002 . 2 . . . . 39 VAL HG21 . 16803 1 459 . 1 1 39 39 VAL C C 13 171.928 0.002 . 1 . . . . 39 VAL C . 16803 1 460 . 1 1 39 39 VAL CA C 13 60.346 0.002 . 1 . . . . 39 VAL CA . 16803 1 461 . 1 1 39 39 VAL CB C 13 34.226 0.002 . 1 . . . . 39 VAL CB . 16803 1 462 . 1 1 39 39 VAL CG1 C 13 22.106 0.002 . 2 . . . . 39 VAL CG1 . 16803 1 463 . 1 1 39 39 VAL CG2 C 13 20.415 0.002 . 1 . . . . 39 VAL CG2 . 16803 1 464 . 1 1 39 39 VAL N N 15 120.219 0.005 . 1 . . . . 39 VAL N . 16803 1 465 . 1 1 40 40 VAL H H 1 8.741 0.002 . 1 . . . . 40 VAL HN . 16803 1 466 . 1 1 40 40 VAL HA H 1 4.463 0.002 . 1 . . . . 40 VAL HA . 16803 1 467 . 1 1 40 40 VAL HB H 1 0.053 0.002 . 1 . . . . 40 VAL HB . 16803 1 468 . 1 1 40 40 VAL HG11 H 1 0.275 0.002 . 4 . . . . 40 VAL HG11 . 16803 1 469 . 1 1 40 40 VAL HG12 H 1 0.275 0.002 . 4 . . . . 40 VAL HG11 . 16803 1 470 . 1 1 40 40 VAL HG13 H 1 0.275 0.002 . 4 . . . . 40 VAL HG11 . 16803 1 471 . 1 1 40 40 VAL HG21 H 1 0.304 0.002 . 4 . . . . 40 VAL HG21 . 16803 1 472 . 1 1 40 40 VAL HG22 H 1 0.304 0.002 . 4 . . . . 40 VAL HG21 . 16803 1 473 . 1 1 40 40 VAL HG23 H 1 0.304 0.002 . 4 . . . . 40 VAL HG21 . 16803 1 474 . 1 1 40 40 VAL C C 13 175.850 0.002 . 1 . . . . 40 VAL C . 16803 1 475 . 1 1 40 40 VAL CA C 13 59.355 0.002 . 1 . . . . 40 VAL CA . 16803 1 476 . 1 1 40 40 VAL CB C 13 31.967 0.002 . 1 . . . . 40 VAL CB . 16803 1 477 . 1 1 40 40 VAL CG1 C 13 23.133 0.002 . 2 . . . . 40 VAL CG1 . 16803 1 478 . 1 1 40 40 VAL CG2 C 13 22.619 0.002 . 2 . . . . 40 VAL CG2 . 16803 1 479 . 1 1 40 40 VAL N N 15 126.130 0.005 . 1 . . . . 40 VAL N . 16803 1 480 . 1 1 41 41 PHE H H 1 9.058 0.002 . 1 . . . . 41 PHE HN . 16803 1 481 . 1 1 41 41 PHE HA H 1 5.110 0.002 . 1 . . . . 41 PHE HA . 16803 1 482 . 1 1 41 41 PHE HB2 H 1 2.751 0.002 . 2 . . . . 41 PHE HB1 . 16803 1 483 . 1 1 41 41 PHE HB3 H 1 2.970 0.002 . 2 . . . . 41 PHE HB2 . 16803 1 484 . 1 1 41 41 PHE HD1 H 1 7.142 0.002 . 3 . . . . 41 PHE HD1 . 16803 1 485 . 1 1 41 41 PHE HD2 H 1 7.142 0.002 . 3 . . . . 41 PHE HD2 . 16803 1 486 . 1 1 41 41 PHE HE1 H 1 6.818 0.002 . 3 . . . . 41 PHE HE1 . 16803 1 487 . 1 1 41 41 PHE HE2 H 1 6.818 0.002 . 3 . . . . 41 PHE HE2 . 16803 1 488 . 1 1 41 41 PHE HZ H 1 7.082 0.002 . 1 . . . . 41 PHE HZ . 16803 1 489 . 1 1 41 41 PHE C C 13 174.371 0.002 . 1 . . . . 41 PHE C . 16803 1 490 . 1 1 41 41 PHE CA C 13 56.399 0.002 . 1 . . . . 41 PHE CA . 16803 1 491 . 1 1 41 41 PHE CB C 13 40.801 0.002 . 1 . . . . 41 PHE CB . 16803 1 492 . 1 1 41 41 PHE CD1 C 13 131.356 0.002 . 3 . . . . 41 PHE CD1 . 16803 1 493 . 1 1 41 41 PHE CD2 C 13 131.356 0.002 . 3 . . . . 41 PHE CD2 . 16803 1 494 . 1 1 41 41 PHE CE1 C 13 131.032 0.002 . 3 . . . . 41 PHE CE1 . 16803 1 495 . 1 1 41 41 PHE CE2 C 13 131.032 0.002 . 3 . . . . 41 PHE CE2 . 16803 1 496 . 1 1 41 41 PHE CZ C 13 129.414 0.002 . 1 . . . . 41 PHE CZ . 16803 1 497 . 1 1 41 41 PHE N N 15 123.300 0.005 . 1 . . . . 41 PHE N . 16803 1 498 . 1 1 42 42 VAL H H 1 8.806 0.002 . 1 . . . . 42 VAL HN . 16803 1 499 . 1 1 42 42 VAL HA H 1 5.196 0.002 . 1 . . . . 42 VAL HA . 16803 1 500 . 1 1 42 42 VAL HB H 1 2.000 0.002 . 1 . . . . 42 VAL HB . 16803 1 501 . 1 1 42 42 VAL HG11 H 1 1.140 0.002 . 4 . . . . 42 VAL HG11 . 16803 1 502 . 1 1 42 42 VAL HG12 H 1 1.140 0.002 . 4 . . . . 42 VAL HG11 . 16803 1 503 . 1 1 42 42 VAL HG13 H 1 1.140 0.002 . 4 . . . . 42 VAL HG11 . 16803 1 504 . 1 1 42 42 VAL HG21 H 1 1.061 0.002 . 4 . . . . 42 VAL HG21 . 16803 1 505 . 1 1 42 42 VAL HG22 H 1 1.061 0.002 . 4 . . . . 42 VAL HG21 . 16803 1 506 . 1 1 42 42 VAL HG23 H 1 1.061 0.002 . 4 . . . . 42 VAL HG21 . 16803 1 507 . 1 1 42 42 VAL C C 13 177.718 0.002 . 1 . . . . 42 VAL C . 16803 1 508 . 1 1 42 42 VAL CA C 13 60.692 0.002 . 1 . . . . 42 VAL CA . 16803 1 509 . 1 1 42 42 VAL CB C 13 32.583 0.002 . 1 . . . . 42 VAL CB . 16803 1 510 . 1 1 42 42 VAL CG1 C 13 20.976 0.002 . 2 . . . . 42 VAL CG1 . 16803 1 511 . 1 1 42 42 VAL CG2 C 13 21.181 0.002 . 2 . . . . 42 VAL CG2 . 16803 1 512 . 1 1 42 42 VAL N N 15 123.588 0.005 . 1 . . . . 42 VAL N . 16803 1 513 . 1 1 43 43 THR H H 1 9.311 0.002 . 1 . . . . 43 THR HN . 16803 1 514 . 1 1 43 43 THR HA H 1 5.357 0.002 . 1 . . . . 43 THR HA . 16803 1 515 . 1 1 43 43 THR HB H 1 4.984 0.002 . 1 . . . . 43 THR HB . 16803 1 516 . 1 1 43 43 THR HG21 H 1 1.253 0.002 . 1 . . . . 43 THR HG21 . 16803 1 517 . 1 1 43 43 THR HG22 H 1 1.253 0.002 . 1 . . . . 43 THR HG21 . 16803 1 518 . 1 1 43 43 THR HG23 H 1 1.253 0.002 . 1 . . . . 43 THR HG21 . 16803 1 519 . 1 1 43 43 THR C C 13 177.033 0.002 . 1 . . . . 43 THR C . 16803 1 520 . 1 1 43 43 THR CA C 13 60.773 0.002 . 1 . . . . 43 THR CA . 16803 1 521 . 1 1 43 43 THR CB C 13 71.389 0.002 . 1 . . . . 43 THR CB . 16803 1 522 . 1 1 43 43 THR CG2 C 13 21.284 0.002 . 1 . . . . 43 THR CG2 . 16803 1 523 . 1 1 43 43 THR N N 15 118.266 0.005 . 1 . . . . 43 THR N . 16803 1 524 . 1 1 44 44 ARG H H 1 8.406 0.002 . 1 . . . . 44 ARG HN . 16803 1 525 . 1 1 44 44 ARG HA H 1 4.036 0.002 . 1 . . . . 44 ARG HA . 16803 1 526 . 1 1 44 44 ARG HB2 H 1 1.879 0.002 . 2 . . . . 44 ARG HB1 . 16803 1 527 . 1 1 44 44 ARG HB3 H 1 2.008 0.002 . 2 . . . . 44 ARG HB2 . 16803 1 528 . 1 1 44 44 ARG HD2 H 1 3.214 0.002 . 2 . . . . 44 ARG HD1 . 16803 1 529 . 1 1 44 44 ARG HD3 H 1 3.214 0.002 . 2 . . . . 44 ARG HD2 . 16803 1 530 . 1 1 44 44 ARG HG2 H 1 1.636 0.002 . 2 . . . . 44 ARG HG1 . 16803 1 531 . 1 1 44 44 ARG HG3 H 1 1.636 0.002 . 2 . . . . 44 ARG HG2 . 16803 1 532 . 1 1 44 44 ARG C C 13 176.997 0.002 . 1 . . . . 44 ARG C . 16803 1 533 . 1 1 44 44 ARG CA C 13 58.832 0.002 . 1 . . . . 44 ARG CA . 16803 1 534 . 1 1 44 44 ARG CB C 13 29.399 0.002 . 1 . . . . 44 ARG CB . 16803 1 535 . 1 1 44 44 ARG CD C 13 43.023 0.002 . 1 . . . . 44 ARG CD . 16803 1 536 . 1 1 44 44 ARG CG C 13 28.680 0.002 . 1 . . . . 44 ARG CG . 16803 1 537 . 1 1 44 44 ARG N N 15 118.399 0.005 . 1 . . . . 44 ARG N . 16803 1 538 . 1 1 45 45 LYS H H 1 7.588 0.002 . 1 . . . . 45 LYS HN . 16803 1 539 . 1 1 45 45 LYS HA H 1 4.441 0.002 . 1 . . . . 45 LYS HA . 16803 1 540 . 1 1 45 45 LYS HB2 H 1 1.581 0.002 . 2 . . . . 45 LYS HB1 . 16803 1 541 . 1 1 45 45 LYS HB3 H 1 2.086 0.002 . 2 . . . . 45 LYS HB2 . 16803 1 542 . 1 1 45 45 LYS HD2 H 1 1.636 0.002 . 2 . . . . 45 LYS HD1 . 16803 1 543 . 1 1 45 45 LYS HE2 H 1 2.942 0.002 . 2 . . . . 45 LYS HE1 . 16803 1 544 . 1 1 45 45 LYS HG2 H 1 1.324 0.002 . 2 . . . . 45 LYS HG1 . 16803 1 545 . 1 1 45 45 LYS HG3 H 1 1.468 0.002 . 2 . . . . 45 LYS HG2 . 16803 1 546 . 1 1 45 45 LYS C C 13 175.147 0.002 . 1 . . . . 45 LYS C . 16803 1 547 . 1 1 45 45 LYS CA C 13 55.593 0.002 . 1 . . . . 45 LYS CA . 16803 1 548 . 1 1 45 45 LYS CB C 13 31.248 0.002 . 1 . . . . 45 LYS CB . 16803 1 549 . 1 1 45 45 LYS CD C 13 28.680 0.002 . 1 . . . . 45 LYS CD . 16803 1 550 . 1 1 45 45 LYS CE C 13 42.033 0.002 . 1 . . . . 45 LYS CE . 16803 1 551 . 1 1 45 45 LYS CG C 13 25.187 0.002 . 1 . . . . 45 LYS CG . 16803 1 552 . 1 1 45 45 LYS N N 15 116.900 0.005 . 1 . . . . 45 LYS N . 16803 1 553 . 1 1 46 46 ASN H H 1 8.288 0.002 . 1 . . . . 46 ASN HN . 16803 1 554 . 1 1 46 46 ASN HA H 1 4.267 0.002 . 1 . . . . 46 ASN HA . 16803 1 555 . 1 1 46 46 ASN HB2 H 1 2.927 0.002 . 2 . . . . 46 ASN HB1 . 16803 1 556 . 1 1 46 46 ASN HB3 H 1 3.070 0.002 . 2 . . . . 46 ASN HB2 . 16803 1 557 . 1 1 46 46 ASN HD21 H 1 6.877 0.002 . 2 . . . . 46 ASN HD21 . 16803 1 558 . 1 1 46 46 ASN HD22 H 1 7.454 0.002 . 2 . . . . 46 ASN HD22 . 16803 1 559 . 1 1 46 46 ASN C C 13 174.642 0.002 . 1 . . . . 46 ASN C . 16803 1 560 . 1 1 46 46 ASN CA C 13 54.684 0.002 . 1 . . . . 46 ASN CA . 16803 1 561 . 1 1 46 46 ASN CB C 13 36.589 0.002 . 1 . . . . 46 ASN CB . 16803 1 562 . 1 1 46 46 ASN N N 15 114.652 0.005 . 1 . . . . 46 ASN N . 16803 1 563 . 1 1 46 46 ASN ND2 N 15 112.939 0.005 . 1 . . . . 46 ASN ND2 . 16803 1 564 . 1 1 47 47 ARG H H 1 7.437 0.002 . 1 . . . . 47 ARG HN . 16803 1 565 . 1 1 47 47 ARG HA H 1 4.410 0.002 . 1 . . . . 47 ARG HA . 16803 1 566 . 1 1 47 47 ARG HB2 H 1 1.708 0.002 . 2 . . . . 47 ARG HB1 . 16803 1 567 . 1 1 47 47 ARG HB3 H 1 1.841 0.002 . 2 . . . . 47 ARG HB2 . 16803 1 568 . 1 1 47 47 ARG HD2 H 1 3.056 0.002 . 2 . . . . 47 ARG HD1 . 16803 1 569 . 1 1 47 47 ARG HD3 H 1 3.167 0.002 . 2 . . . . 47 ARG HD2 . 16803 1 570 . 1 1 47 47 ARG HG2 H 1 1.492 0.002 . 2 . . . . 47 ARG HG1 . 16803 1 571 . 1 1 47 47 ARG HG3 H 1 1.492 0.002 . 2 . . . . 47 ARG HG2 . 16803 1 572 . 1 1 47 47 ARG C C 13 175.183 0.002 . 1 . . . . 47 ARG C . 16803 1 573 . 1 1 47 47 ARG CA C 13 55.773 0.002 . 1 . . . . 47 ARG CA . 16803 1 574 . 1 1 47 47 ARG CB C 13 31.042 0.002 . 1 . . . . 47 ARG CB . 16803 1 575 . 1 1 47 47 ARG CD C 13 43.416 0.002 . 1 . . . . 47 ARG CD . 16803 1 576 . 1 1 47 47 ARG CG C 13 27.246 0.002 . 1 . . . . 47 ARG CG . 16803 1 577 . 1 1 47 47 ARG N N 15 118.613 0.005 . 1 . . . . 47 ARG N . 16803 1 578 . 1 1 48 48 GLN H H 1 8.719 0.002 . 1 . . . . 48 GLN HN . 16803 1 579 . 1 1 48 48 GLN HA H 1 4.780 0.002 . 1 . . . . 48 GLN HA . 16803 1 580 . 1 1 48 48 GLN HB2 H 1 1.796 0.002 . 2 . . . . 48 GLN HB1 . 16803 1 581 . 1 1 48 48 GLN HB3 H 1 2.293 0.002 . 2 . . . . 48 GLN HB2 . 16803 1 582 . 1 1 48 48 GLN HE21 H 1 6.776 0.002 . 2 . . . . 48 GLN HE21 . 16803 1 583 . 1 1 48 48 GLN HE22 H 1 7.459 0.002 . 2 . . . . 48 GLN HE22 . 16803 1 584 . 1 1 48 48 GLN HG2 H 1 2.144 0.002 . 2 . . . . 48 GLN HG1 . 16803 1 585 . 1 1 48 48 GLN HG3 H 1 2.648 0.002 . 2 . . . . 48 GLN HG2 . 16803 1 586 . 1 1 48 48 GLN C C 13 174.408 0.002 . 1 . . . . 48 GLN C . 16803 1 587 . 1 1 48 48 GLN CA C 13 55.072 0.002 . 1 . . . . 48 GLN CA . 16803 1 588 . 1 1 48 48 GLN CB C 13 29.501 0.002 . 1 . . . . 48 GLN CB . 16803 1 589 . 1 1 48 48 GLN CG C 13 33.918 0.002 . 1 . . . . 48 GLN CG . 16803 1 590 . 1 1 48 48 GLN N N 15 123.537 0.005 . 1 . . . . 48 GLN N . 16803 1 591 . 1 1 48 48 GLN NE2 N 15 109.086 0.005 . 1 . . . . 48 GLN NE2 . 16803 1 592 . 1 1 49 49 VAL H H 1 8.981 0.002 . 1 . . . . 49 VAL HN . 16803 1 593 . 1 1 49 49 VAL HA H 1 4.426 0.002 . 1 . . . . 49 VAL HA . 16803 1 594 . 1 1 49 49 VAL HB H 1 2.218 0.002 . 1 . . . . 49 VAL HB . 16803 1 595 . 1 1 49 49 VAL HG11 H 1 1.154 0.002 . 4 . . . . 49 VAL HG11 . 16803 1 596 . 1 1 49 49 VAL HG12 H 1 1.154 0.002 . 4 . . . . 49 VAL HG11 . 16803 1 597 . 1 1 49 49 VAL HG13 H 1 1.154 0.002 . 4 . . . . 49 VAL HG11 . 16803 1 598 . 1 1 49 49 VAL HG21 H 1 0.979 0.002 . 4 . . . . 49 VAL HG21 . 16803 1 599 . 1 1 49 49 VAL HG22 H 1 0.979 0.002 . 4 . . . . 49 VAL HG21 . 16803 1 600 . 1 1 49 49 VAL HG23 H 1 0.979 0.002 . 4 . . . . 49 VAL HG21 . 16803 1 601 . 1 1 49 49 VAL C C 13 175.074 0.002 . 1 . . . . 49 VAL C . 16803 1 602 . 1 1 49 49 VAL CA C 13 61.748 0.002 . 1 . . . . 49 VAL CA . 16803 1 603 . 1 1 49 49 VAL CB C 13 34.295 0.002 . 1 . . . . 49 VAL CB . 16803 1 604 . 1 1 49 49 VAL CG1 C 13 22.208 0.002 . 2 . . . . 49 VAL CG1 . 16803 1 605 . 1 1 49 49 VAL CG2 C 13 20.565 0.002 . 2 . . . . 49 VAL CG2 . 16803 1 606 . 1 1 49 49 VAL N N 15 122.999 0.005 . 1 . . . . 49 VAL N . 16803 1 607 . 1 1 50 50 CYS H H 1 8.972 0.002 . 1 . . . . 50 CYS HN . 16803 1 608 . 1 1 50 50 CYS HA H 1 4.734 0.002 . 1 . . . . 50 CYS HA . 16803 1 609 . 1 1 50 50 CYS HB2 H 1 2.721 0.002 . 2 . . . . 50 CYS HB1 . 16803 1 610 . 1 1 50 50 CYS HB3 H 1 3.949 0.002 . 2 . . . . 50 CYS HB2 . 16803 1 611 . 1 1 50 50 CYS C C 13 174.113 0.002 . 1 . . . . 50 CYS C . 16803 1 612 . 1 1 50 50 CYS CA C 13 58.529 0.002 . 1 . . . . 50 CYS CA . 16803 1 613 . 1 1 50 50 CYS CB C 13 48.299 0.002 . 1 . . . . 50 CYS CB . 16803 1 614 . 1 1 50 50 CYS N N 15 125.257 0.005 . 1 . . . . 50 CYS N . 16803 1 615 . 1 1 51 51 ALA H H 1 9.770 0.002 . 1 . . . . 51 ALA HN . 16803 1 616 . 1 1 51 51 ALA HA H 1 4.911 0.002 . 1 . . . . 51 ALA HA . 16803 1 617 . 1 1 51 51 ALA HB1 H 1 1.163 0.002 . 1 . . . . 51 ALA HB1 . 16803 1 618 . 1 1 51 51 ALA HB2 H 1 1.163 0.002 . 1 . . . . 51 ALA HB1 . 16803 1 619 . 1 1 51 51 ALA HB3 H 1 1.163 0.002 . 1 . . . . 51 ALA HB1 . 16803 1 620 . 1 1 51 51 ALA C C 13 174.223 0.002 . 1 . . . . 51 ALA C . 16803 1 621 . 1 1 51 51 ALA CA C 13 50.749 0.002 . 1 . . . . 51 ALA CA . 16803 1 622 . 1 1 51 51 ALA CB C 13 23.646 0.002 . 1 . . . . 51 ALA CB . 16803 1 623 . 1 1 51 51 ALA N N 15 124.772 0.005 . 1 . . . . 51 ALA N . 16803 1 624 . 1 1 52 52 ASN H H 1 8.177 0.002 . 1 . . . . 52 ASN HN . 16803 1 625 . 1 1 52 52 ASN HA H 1 3.808 0.002 . 1 . . . . 52 ASN HA . 16803 1 626 . 1 1 52 52 ASN HB2 H 1 1.311 0.002 . 2 . . . . 52 ASN HB1 . 16803 1 627 . 1 1 52 52 ASN HB3 H 1 2.470 0.002 . 2 . . . . 52 ASN HB2 . 16803 1 628 . 1 1 52 52 ASN HD21 H 1 6.922 0.002 . 2 . . . . 52 ASN HD21 . 16803 1 629 . 1 1 52 52 ASN HD22 H 1 7.166 0.002 . 2 . . . . 52 ASN HD22 . 16803 1 630 . 1 1 52 52 ASN CA C 13 49.808 0.002 . 1 . . . . 52 ASN CA . 16803 1 631 . 1 1 52 52 ASN CB C 13 38.746 0.002 . 1 . . . . 52 ASN CB . 16803 1 632 . 1 1 52 52 ASN N N 15 120.219 0.005 . 1 . . . . 52 ASN N . 16803 1 633 . 1 1 52 52 ASN ND2 N 15 111.227 0.005 . 1 . . . . 52 ASN ND2 . 16803 1 634 . 1 1 53 53 PRO HA H 1 3.883 0.002 . 1 . . . . 53 PRO HA . 16803 1 635 . 1 1 53 53 PRO HB2 H 1 2.016 0.002 . 2 . . . . 53 PRO HB1 . 16803 1 636 . 1 1 53 53 PRO HB3 H 1 2.016 0.002 . 2 . . . . 53 PRO HB2 . 16803 1 637 . 1 1 53 53 PRO HD2 H 1 3.571 0.002 . 2 . . . . 53 PRO HD1 . 16803 1 638 . 1 1 53 53 PRO HD3 H 1 4.009 0.002 . 2 . . . . 53 PRO HD2 . 16803 1 639 . 1 1 53 53 PRO HG2 H 1 1.705 0.002 . 2 . . . . 53 PRO HG1 . 16803 1 640 . 1 1 53 53 PRO HG3 H 1 1.863 0.002 . 2 . . . . 53 PRO HG2 . 16803 1 641 . 1 1 53 53 PRO C C 13 175.518 0.002 . 1 . . . . 53 PRO C . 16803 1 642 . 1 1 53 53 PRO CA C 13 63.622 0.002 . 1 . . . . 53 PRO CA . 16803 1 643 . 1 1 53 53 PRO CB C 13 31.967 0.002 . 1 . . . . 53 PRO CB . 16803 1 644 . 1 1 53 53 PRO CD C 13 50.512 0.002 . 1 . . . . 53 PRO CD . 16803 1 645 . 1 1 53 53 PRO CG C 13 26.625 0.002 . 1 . . . . 53 PRO CG . 16803 1 646 . 1 1 54 54 GLU H H 1 7.564 0.002 . 1 . . . . 54 GLU HN . 16803 1 647 . 1 1 54 54 GLU HA H 1 4.063 0.002 . 1 . . . . 54 GLU HA . 16803 1 648 . 1 1 54 54 GLU HB2 H 1 1.663 0.002 . 2 . . . . 54 GLU HB1 . 16803 1 649 . 1 1 54 54 GLU HB3 H 1 2.003 0.002 . 2 . . . . 54 GLU HB2 . 16803 1 650 . 1 1 54 54 GLU HG2 H 1 2.226 0.002 . 2 . . . . 54 GLU HG1 . 16803 1 651 . 1 1 54 54 GLU HG3 H 1 2.323 0.002 . 2 . . . . 54 GLU HG2 . 16803 1 652 . 1 1 54 54 GLU C C 13 177.624 0.002 . 1 . . . . 54 GLU C . 16803 1 653 . 1 1 54 54 GLU CA C 13 55.974 0.002 . 1 . . . . 54 GLU CA . 16803 1 654 . 1 1 54 54 GLU CB C 13 29.053 0.002 . 1 . . . . 54 GLU CB . 16803 1 655 . 1 1 54 54 GLU CG C 13 34.329 0.002 . 1 . . . . 54 GLU CG . 16803 1 656 . 1 1 54 54 GLU N N 15 113.582 0.005 . 1 . . . . 54 GLU N . 16803 1 657 . 1 1 55 55 LYS H H 1 7.205 0.002 . 1 . . . . 55 LYS HN . 16803 1 658 . 1 1 55 55 LYS HA H 1 4.193 0.002 . 1 . . . . 55 LYS HA . 16803 1 659 . 1 1 55 55 LYS HB2 H 1 1.465 0.002 . 2 . . . . 55 LYS HB1 . 16803 1 660 . 1 1 55 55 LYS HB3 H 1 1.465 0.002 . 2 . . . . 55 LYS HB2 . 16803 1 661 . 1 1 55 55 LYS HD2 H 1 1.720 0.002 . 2 . . . . 55 LYS HD1 . 16803 1 662 . 1 1 55 55 LYS HD3 H 1 1.720 0.002 . 2 . . . . 55 LYS HD2 . 16803 1 663 . 1 1 55 55 LYS HE2 H 1 2.904 0.002 . 2 . . . . 55 LYS HE1 . 16803 1 664 . 1 1 55 55 LYS HE3 H 1 3.123 0.002 . 2 . . . . 55 LYS HE2 . 16803 1 665 . 1 1 55 55 LYS HG2 H 1 1.196 0.002 . 2 . . . . 55 LYS HG1 . 16803 1 666 . 1 1 55 55 LYS HG3 H 1 1.549 0.002 . 2 . . . . 55 LYS HG2 . 16803 1 667 . 1 1 55 55 LYS C C 13 177.402 0.002 . 1 . . . . 55 LYS C . 16803 1 668 . 1 1 55 55 LYS CA C 13 53.970 0.002 . 1 . . . . 55 LYS CA . 16803 1 669 . 1 1 55 55 LYS CB C 13 32.172 0.002 . 1 . . . . 55 LYS CB . 16803 1 670 . 1 1 55 55 LYS CD C 13 27.961 0.002 . 1 . . . . 55 LYS CD . 16803 1 671 . 1 1 55 55 LYS CE C 13 42.238 0.002 . 1 . . . . 55 LYS CE . 16803 1 672 . 1 1 55 55 LYS CG C 13 24.674 0.002 . 1 . . . . 55 LYS CG . 16803 1 673 . 1 1 55 55 LYS N N 15 117.931 0.005 . 1 . . . . 55 LYS N . 16803 1 674 . 1 1 56 56 LYS H H 1 8.770 0.002 . 1 . . . . 56 LYS HN . 16803 1 675 . 1 1 56 56 LYS HA H 1 3.780 0.002 . 1 . . . . 56 LYS HA . 16803 1 676 . 1 1 56 56 LYS HB2 H 1 1.930 0.002 . 2 . . . . 56 LYS HB1 . 16803 1 677 . 1 1 56 56 LYS HB3 H 1 1.930 0.002 . 2 . . . . 56 LYS HB2 . 16803 1 678 . 1 1 56 56 LYS HD2 H 1 1.704 0.002 . 2 . . . . 56 LYS HD1 . 16803 1 679 . 1 1 56 56 LYS HD3 H 1 1.704 0.002 . 2 . . . . 56 LYS HD2 . 16803 1 680 . 1 1 56 56 LYS HE2 H 1 3.001 0.002 . 2 . . . . 56 LYS HE1 . 16803 1 681 . 1 1 56 56 LYS HE3 H 1 3.001 0.002 . 2 . . . . 56 LYS HE2 . 16803 1 682 . 1 1 56 56 LYS HG2 H 1 1.378 0.002 . 2 . . . . 56 LYS HG1 . 16803 1 683 . 1 1 56 56 LYS HG3 H 1 1.484 0.002 . 2 . . . . 56 LYS HG2 . 16803 1 684 . 1 1 56 56 LYS C C 13 178.916 0.002 . 1 . . . . 56 LYS C . 16803 1 685 . 1 1 56 56 LYS CA C 13 60.294 0.002 . 1 . . . . 56 LYS CA . 16803 1 686 . 1 1 56 56 LYS CB C 13 31.967 0.002 . 1 . . . . 56 LYS CB . 16803 1 687 . 1 1 56 56 LYS CD C 13 29.296 0.002 . 1 . . . . 56 LYS CD . 16803 1 688 . 1 1 56 56 LYS CE C 13 42.033 0.002 . 1 . . . . 56 LYS CE . 16803 1 689 . 1 1 56 56 LYS CG C 13 24.879 0.002 . 1 . . . . 56 LYS CG . 16803 1 690 . 1 1 56 56 LYS N N 15 124.929 0.005 . 1 . . . . 56 LYS N . 16803 1 691 . 1 1 57 57 TRP H H 1 8.083 0.002 . 1 . . . . 57 TRP HN . 16803 1 692 . 1 1 57 57 TRP HA H 1 4.306 0.002 . 1 . . . . 57 TRP HA . 16803 1 693 . 1 1 57 57 TRP HB2 H 1 3.088 0.002 . 2 . . . . 57 TRP HB1 . 16803 1 694 . 1 1 57 57 TRP HB3 H 1 3.088 0.002 . 2 . . . . 57 TRP HB2 . 16803 1 695 . 1 1 57 57 TRP HD1 H 1 7.560 0.002 . 1 . . . . 57 TRP HD1 . 16803 1 696 . 1 1 57 57 TRP HE1 H 1 10.283 0.002 . 1 . . . . 57 TRP HE1 . 16803 1 697 . 1 1 57 57 TRP HE3 H 1 6.145 0.002 . 1 . . . . 57 TRP HE3 . 16803 1 698 . 1 1 57 57 TRP HH2 H 1 6.746 0.002 . 1 . . . . 57 TRP HH2 . 16803 1 699 . 1 1 57 57 TRP HZ2 H 1 7.122 0.002 . 1 . . . . 57 TRP HZ2 . 16803 1 700 . 1 1 57 57 TRP HZ3 H 1 6.267 0.002 . 1 . . . . 57 TRP HZ3 . 16803 1 701 . 1 1 57 57 TRP C C 13 176.543 0.002 . 1 . . . . 57 TRP C . 16803 1 702 . 1 1 57 57 TRP CA C 13 58.962 0.002 . 1 . . . . 57 TRP CA . 16803 1 703 . 1 1 57 57 TRP CB C 13 26.420 0.002 . 1 . . . . 57 TRP CB . 16803 1 704 . 1 1 57 57 TRP CD1 C 13 128.120 0.002 . 1 . . . . 57 TRP CD1 . 16803 1 705 . 1 1 57 57 TRP CE3 C 13 121.650 0.002 . 1 . . . . 57 TRP CE3 . 16803 1 706 . 1 1 57 57 TRP CH2 C 13 122.944 0.002 . 1 . . . . 57 TRP CH2 . 16803 1 707 . 1 1 57 57 TRP CZ2 C 13 114.532 0.002 . 1 . . . . 57 TRP CZ2 . 16803 1 708 . 1 1 57 57 TRP CZ3 C 13 121.326 0.002 . 1 . . . . 57 TRP CZ3 . 16803 1 709 . 1 1 57 57 TRP N N 15 115.230 0.005 . 1 . . . . 57 TRP N . 16803 1 710 . 1 1 57 57 TRP NE1 N 15 128.912 0.005 . 1 . . . . 57 TRP NE1 . 16803 1 711 . 1 1 58 58 VAL H H 1 5.650 0.002 . 1 . . . . 58 VAL HN . 16803 1 712 . 1 1 58 58 VAL HA H 1 2.685 0.002 . 1 . . . . 58 VAL HA . 16803 1 713 . 1 1 58 58 VAL HB H 1 1.655 0.002 . 1 . . . . 58 VAL HB . 16803 1 714 . 1 1 58 58 VAL HG11 H 1 0.321 0.002 . 1 . . . . 58 VAL HG11 . 16803 1 715 . 1 1 58 58 VAL HG12 H 1 0.321 0.002 . 1 . . . . 58 VAL HG11 . 16803 1 716 . 1 1 58 58 VAL HG13 H 1 0.321 0.002 . 1 . . . . 58 VAL HG11 . 16803 1 717 . 1 1 58 58 VAL HG21 H 1 -0.820 0.002 . 1 . . . . 58 VAL HG21 . 16803 1 718 . 1 1 58 58 VAL HG22 H 1 -0.820 0.002 . 1 . . . . 58 VAL HG21 . 16803 1 719 . 1 1 58 58 VAL HG23 H 1 -0.820 0.002 . 1 . . . . 58 VAL HG21 . 16803 1 720 . 1 1 58 58 VAL C C 13 177.424 0.002 . 1 . . . . 58 VAL C . 16803 1 721 . 1 1 58 58 VAL CA C 13 65.760 0.002 . 1 . . . . 58 VAL CA . 16803 1 722 . 1 1 58 58 VAL CB C 13 30.631 0.002 . 1 . . . . 58 VAL CB . 16803 1 723 . 1 1 58 58 VAL CG1 C 13 21.079 0.002 . 2 . . . . 58 VAL CG1 . 16803 1 724 . 1 1 58 58 VAL CG2 C 13 20.654 0.002 . 2 . . . . 58 VAL CG2 . 16803 1 725 . 1 1 58 58 VAL N N 15 122.253 0.005 . 1 . . . . 58 VAL N . 16803 1 726 . 1 1 59 59 ARG H H 1 7.196 0.002 . 1 . . . . 59 ARG HN . 16803 1 727 . 1 1 59 59 ARG HA H 1 3.769 0.002 . 1 . . . . 59 ARG HA . 16803 1 728 . 1 1 59 59 ARG HB2 H 1 1.828 0.002 . 2 . . . . 59 ARG HB1 . 16803 1 729 . 1 1 59 59 ARG HB3 H 1 1.828 0.002 . 2 . . . . 59 ARG HB2 . 16803 1 730 . 1 1 59 59 ARG HD2 H 1 3.113 0.002 . 2 . . . . 59 ARG HD1 . 16803 1 731 . 1 1 59 59 ARG HD3 H 1 3.113 0.002 . 2 . . . . 59 ARG HD2 . 16803 1 732 . 1 1 59 59 ARG HG2 H 1 1.515 0.002 . 2 . . . . 59 ARG HG1 . 16803 1 733 . 1 1 59 59 ARG HG3 H 1 1.687 0.002 . 2 . . . . 59 ARG HG2 . 16803 1 734 . 1 1 59 59 ARG C C 13 178.992 0.002 . 1 . . . . 59 ARG C . 16803 1 735 . 1 1 59 59 ARG CA C 13 59.182 0.002 . 1 . . . . 59 ARG CA . 16803 1 736 . 1 1 59 59 ARG CB C 13 29.399 0.002 . 1 . . . . 59 ARG CB . 16803 1 737 . 1 1 59 59 ARG CD C 13 43.163 0.002 . 1 . . . . 59 ARG CD . 16803 1 738 . 1 1 59 59 ARG CG C 13 27.344 0.002 . 1 . . . . 59 ARG CG . 16803 1 739 . 1 1 59 59 ARG N N 15 118.127 0.005 . 1 . . . . 59 ARG N . 16803 1 740 . 1 1 60 60 GLU H H 1 8.301 0.002 . 1 . . . . 60 GLU HN . 16803 1 741 . 1 1 60 60 GLU HA H 1 4.072 0.002 . 1 . . . . 60 GLU HA . 16803 1 742 . 1 1 60 60 GLU HB2 H 1 2.205 0.002 . 2 . . . . 60 GLU HB1 . 16803 1 743 . 1 1 60 60 GLU HB3 H 1 2.295 0.002 . 2 . . . . 60 GLU HB2 . 16803 1 744 . 1 1 60 60 GLU HG2 H 1 2.383 0.002 . 2 . . . . 60 GLU HG1 . 16803 1 745 . 1 1 60 60 GLU HG3 H 1 2.564 0.002 . 2 . . . . 60 GLU HG2 . 16803 1 746 . 1 1 60 60 GLU C C 13 179.695 0.002 . 1 . . . . 60 GLU C . 16803 1 747 . 1 1 60 60 GLU CA C 13 59.015 0.002 . 1 . . . . 60 GLU CA . 16803 1 748 . 1 1 60 60 GLU CB C 13 28.474 0.002 . 1 . . . . 60 GLU CB . 16803 1 749 . 1 1 60 60 GLU CG C 13 35.151 0.002 . 1 . . . . 60 GLU CG . 16803 1 750 . 1 1 60 60 GLU N N 15 118.292 0.005 . 1 . . . . 60 GLU N . 16803 1 751 . 1 1 61 61 TYR H H 1 8.582 0.002 . 1 . . . . 61 TYR HN . 16803 1 752 . 1 1 61 61 TYR HA H 1 4.296 0.002 . 1 . . . . 61 TYR HA . 16803 1 753 . 1 1 61 61 TYR HB2 H 1 2.728 0.002 . 2 . . . . 61 TYR HB1 . 16803 1 754 . 1 1 61 61 TYR HB3 H 1 3.534 0.002 . 2 . . . . 61 TYR HB2 . 16803 1 755 . 1 1 61 61 TYR HD1 H 1 6.776 0.002 . 3 . . . . 61 TYR HD1 . 16803 1 756 . 1 1 61 61 TYR HD2 H 1 6.776 0.002 . 3 . . . . 61 TYR HD2 . 16803 1 757 . 1 1 61 61 TYR HE1 H 1 6.692 0.002 . 3 . . . . 61 TYR HE1 . 16803 1 758 . 1 1 61 61 TYR HE2 H 1 6.692 0.002 . 3 . . . . 61 TYR HE2 . 16803 1 759 . 1 1 61 61 TYR C C 13 179.029 0.002 . 1 . . . . 61 TYR C . 16803 1 760 . 1 1 61 61 TYR CA C 13 59.922 0.002 . 1 . . . . 61 TYR CA . 16803 1 761 . 1 1 61 61 TYR CB C 13 37.097 0.002 . 1 . . . . 61 TYR CB . 16803 1 762 . 1 1 61 61 TYR CD1 C 13 131.032 0.002 . 3 . . . . 61 TYR CD1 . 16803 1 763 . 1 1 61 61 TYR CD2 C 13 131.032 0.002 . 3 . . . . 61 TYR CD2 . 16803 1 764 . 1 1 61 61 TYR CE1 C 13 117.444 0.002 . 3 . . . . 61 TYR CE1 . 16803 1 765 . 1 1 61 61 TYR CE2 C 13 117.444 0.002 . 3 . . . . 61 TYR CE2 . 16803 1 766 . 1 1 61 61 TYR N N 15 122.146 0.005 . 1 . . . . 61 TYR N . 16803 1 767 . 1 1 62 62 ILE H H 1 8.343 0.002 . 1 . . . . 62 ILE HN . 16803 1 768 . 1 1 62 62 ILE HA H 1 3.199 0.002 . 1 . . . . 62 ILE HA . 16803 1 769 . 1 1 62 62 ILE HB H 1 1.623 0.002 . 1 . . . . 62 ILE HB . 16803 1 770 . 1 1 62 62 ILE HD11 H 1 0.495 0.002 . 1 . . . . 62 ILE HD11 . 16803 1 771 . 1 1 62 62 ILE HD12 H 1 0.495 0.002 . 1 . . . . 62 ILE HD11 . 16803 1 772 . 1 1 62 62 ILE HD13 H 1 0.495 0.002 . 1 . . . . 62 ILE HD11 . 16803 1 773 . 1 1 62 62 ILE HG12 H 1 0.163 0.002 . 9 . . . . 62 ILE HG11 . 16803 1 774 . 1 1 62 62 ILE HG13 H 1 1.436 0.002 . 9 . . . . 62 ILE HG12 . 16803 1 775 . 1 1 62 62 ILE HG21 H 1 0.504 0.002 . 4 . . . . 62 ILE HG21 . 16803 1 776 . 1 1 62 62 ILE HG22 H 1 0.504 0.002 . 4 . . . . 62 ILE HG21 . 16803 1 777 . 1 1 62 62 ILE HG23 H 1 0.504 0.002 . 4 . . . . 62 ILE HG21 . 16803 1 778 . 1 1 62 62 ILE C C 13 178.236 0.002 . 1 . . . . 62 ILE C . 16803 1 779 . 1 1 62 62 ILE CA C 13 66.035 0.002 . 1 . . . . 62 ILE CA . 16803 1 780 . 1 1 62 62 ILE CB C 13 37.616 0.002 . 1 . . . . 62 ILE CB . 16803 1 781 . 1 1 62 62 ILE CD1 C 13 13.888 0.002 . 1 . . . . 62 ILE CD1 . 16803 1 782 . 1 1 62 62 ILE CG1 C 13 27.961 0.002 . 1 . . . . 62 ILE CG1 . 16803 1 783 . 1 1 62 62 ILE CG2 C 13 16.559 0.002 . 1 . . . . 62 ILE CG2 . 16803 1 784 . 1 1 62 62 ILE N N 15 119.148 0.005 . 1 . . . . 62 ILE N . 16803 1 785 . 1 1 63 63 ASN H H 1 7.839 0.002 . 1 . . . . 63 ASN HN . 16803 1 786 . 1 1 63 63 ASN HA H 1 4.489 0.002 . 1 . . . . 63 ASN HA . 16803 1 787 . 1 1 63 63 ASN HB2 H 1 2.889 0.002 . 2 . . . . 63 ASN HB1 . 16803 1 788 . 1 1 63 63 ASN HB3 H 1 2.889 0.002 . 2 . . . . 63 ASN HB2 . 16803 1 789 . 1 1 63 63 ASN HD21 H 1 6.801 0.002 . 2 . . . . 63 ASN HD21 . 16803 1 790 . 1 1 63 63 ASN HD22 H 1 7.558 0.002 . 2 . . . . 63 ASN HD22 . 16803 1 791 . 1 1 63 63 ASN C C 13 176.959 0.002 . 1 . . . . 63 ASN C . 16803 1 792 . 1 1 63 63 ASN CA C 13 55.762 0.002 . 1 . . . . 63 ASN CA . 16803 1 793 . 1 1 63 63 ASN CB C 13 38.232 0.002 . 1 . . . . 63 ASN CB . 16803 1 794 . 1 1 63 63 ASN N N 15 118.078 0.005 . 1 . . . . 63 ASN N . 16803 1 795 . 1 1 63 63 ASN ND2 N 15 111.441 0.005 . 1 . . . . 63 ASN ND2 . 16803 1 796 . 1 1 64 64 SER H H 1 7.896 0.002 . 1 . . . . 64 SER HN . 16803 1 797 . 1 1 64 64 SER HA H 1 4.471 0.002 . 1 . . . . 64 SER HA . 16803 1 798 . 1 1 64 64 SER HB2 H 1 3.943 0.002 . 2 . . . . 64 SER HB1 . 16803 1 799 . 1 1 64 64 SER HB3 H 1 4.058 0.002 . 2 . . . . 64 SER HB2 . 16803 1 800 . 1 1 64 64 SER C C 13 175.480 0.002 . 1 . . . . 64 SER C . 16803 1 801 . 1 1 64 64 SER CA C 13 59.955 0.002 . 1 . . . . 64 SER CA . 16803 1 802 . 1 1 64 64 SER CB C 13 63.708 0.002 . 1 . . . . 64 SER CB . 16803 1 803 . 1 1 64 64 SER N N 15 113.796 0.005 . 1 . . . . 64 SER N . 16803 1 804 . 1 1 65 65 LEU H H 1 7.913 0.002 . 1 . . . . 65 LEU HN . 16803 1 805 . 1 1 65 65 LEU HA H 1 4.402 0.002 . 1 . . . . 65 LEU HA . 16803 1 806 . 1 1 65 65 LEU HB2 H 1 1.763 0.002 . 2 . . . . 65 LEU HB1 . 16803 1 807 . 1 1 65 65 LEU HB3 H 1 1.914 0.002 . 2 . . . . 65 LEU HB2 . 16803 1 808 . 1 1 65 65 LEU HD11 H 1 0.843 0.002 . 4 . . . . 65 LEU HD11 . 16803 1 809 . 1 1 65 65 LEU HD12 H 1 0.843 0.002 . 4 . . . . 65 LEU HD11 . 16803 1 810 . 1 1 65 65 LEU HD13 H 1 0.843 0.002 . 4 . . . . 65 LEU HD11 . 16803 1 811 . 1 1 65 65 LEU HD21 H 1 0.808 0.002 . 4 . . . . 65 LEU HD21 . 16803 1 812 . 1 1 65 65 LEU HD22 H 1 0.808 0.002 . 4 . . . . 65 LEU HD21 . 16803 1 813 . 1 1 65 65 LEU HD23 H 1 0.808 0.002 . 4 . . . . 65 LEU HD21 . 16803 1 814 . 1 1 65 65 LEU HG H 1 1.694 0.002 . 1 . . . . 65 LEU HG . 16803 1 815 . 1 1 65 65 LEU C C 13 177.422 0.002 . 1 . . . . 65 LEU C . 16803 1 816 . 1 1 65 65 LEU CA C 13 55.703 0.002 . 1 . . . . 65 LEU CA . 16803 1 817 . 1 1 65 65 LEU CB C 13 43.882 0.002 . 1 . . . . 65 LEU CB . 16803 1 818 . 1 1 65 65 LEU CD1 C 13 26.933 0.002 . 2 . . . . 65 LEU CD1 . 16803 1 819 . 1 1 65 65 LEU CD2 C 13 23.236 0.002 . 2 . . . . 65 LEU CD2 . 16803 1 820 . 1 1 65 65 LEU CG C 13 27.139 0.002 . 1 . . . . 65 LEU CG . 16803 1 821 . 1 1 65 65 LEU N N 15 122.681 0.005 . 1 . . . . 65 LEU N . 16803 1 822 . 1 1 66 66 SER H H 1 8.055 0.002 . 1 . . . . 66 SER HN . 16803 1 823 . 1 1 66 66 SER HA H 1 4.650 0.002 . 1 . . . . 66 SER HA . 16803 1 824 . 1 1 66 66 SER HB2 H 1 4.040 0.002 . 2 . . . . 66 SER HB1 . 16803 1 825 . 1 1 66 66 SER HB3 H 1 4.040 0.002 . 2 . . . . 66 SER HB2 . 16803 1 826 . 1 1 66 66 SER C C 13 173.964 0.002 . 1 . . . . 66 SER C . 16803 1 827 . 1 1 66 66 SER CA C 13 58.856 0.002 . 1 . . . . 66 SER CA . 16803 1 828 . 1 1 66 66 SER CB C 13 63.992 0.002 . 1 . . . . 66 SER CB . 16803 1 829 . 1 1 66 66 SER N N 15 114.545 0.005 . 1 . . . . 66 SER N . 16803 1 830 . 1 1 67 67 MET H H 1 8.029 0.002 . 1 . . . . 67 MET HN . 16803 1 831 . 1 1 67 67 MET HA H 1 4.528 0.002 . 1 . . . . 67 MET HA . 16803 1 832 . 1 1 67 67 MET HB2 H 1 2.038 0.002 . 2 . . . . 67 MET HB1 . 16803 1 833 . 1 1 67 67 MET HB3 H 1 2.182 0.002 . 2 . . . . 67 MET HB2 . 16803 1 834 . 1 1 67 67 MET HE1 H 1 2.137 0.002 . 1 . . . . 67 MET HE1 . 16803 1 835 . 1 1 67 67 MET HE2 H 1 2.137 0.002 . 1 . . . . 67 MET HE1 . 16803 1 836 . 1 1 67 67 MET HE3 H 1 2.137 0.002 . 1 . . . . 67 MET HE1 . 16803 1 837 . 1 1 67 67 MET HG2 H 1 2.592 0.002 . 2 . . . . 67 MET HG1 . 16803 1 838 . 1 1 67 67 MET C C 13 175.701 0.002 . 1 . . . . 67 MET C . 16803 1 839 . 1 1 67 67 MET CA C 13 55.534 0.002 . 1 . . . . 67 MET CA . 16803 1 840 . 1 1 67 67 MET CB C 13 33.302 0.002 . 1 . . . . 67 MET CB . 16803 1 841 . 1 1 67 67 MET CE C 13 16.867 0.002 . 1 . . . . 67 MET CE . 16803 1 842 . 1 1 67 67 MET CG C 13 31.967 0.002 . 1 . . . . 67 MET CG . 16803 1 843 . 1 1 67 67 MET N N 15 121.610 0.005 . 1 . . . . 67 MET N . 16803 1 844 . 1 1 68 68 SER H H 1 8.034 0.002 . 1 . . . . 68 SER HN . 16803 1 845 . 1 1 68 68 SER HA H 1 4.353 0.002 . 1 . . . . 68 SER HA . 16803 1 846 . 1 1 68 68 SER HB2 H 1 3.864 0.002 . 2 . . . . 68 SER HB1 . 16803 1 847 . 1 1 68 68 SER HB3 H 1 3.864 0.002 . 2 . . . . 68 SER HB2 . 16803 1 848 . 1 1 68 68 SER CA C 13 59.416 0.002 . 1 . . . . 68 SER CA . 16803 1 849 . 1 1 68 68 SER CB C 13 64.741 0.002 . 1 . . . . 68 SER CB . 16803 1 850 . 1 1 68 68 SER N N 15 121.289 0.005 . 1 . . . . 68 SER N . 16803 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 158 16803 1 1 159 16803 1 1 160 16803 1 2 206 16803 1 2 207 16803 1 2 208 16803 1 2 209 16803 1 2 210 16803 1 2 211 16803 1 3 274 16803 1 3 275 16803 1 3 276 16803 1 4 453 16803 1 4 454 16803 1 4 455 16803 1 5 468 16803 1 5 469 16803 1 5 470 16803 1 5 471 16803 1 5 472 16803 1 5 473 16803 1 6 501 16803 1 6 502 16803 1 6 503 16803 1 6 504 16803 1 6 505 16803 1 6 506 16803 1 7 595 16803 1 7 596 16803 1 7 597 16803 1 7 598 16803 1 7 599 16803 1 7 600 16803 1 8 714 16803 1 8 715 16803 1 8 716 16803 1 8 717 16803 1 8 718 16803 1 8 719 16803 1 9 775 16803 1 9 776 16803 1 9 777 16803 1 10 808 16803 1 10 809 16803 1 10 810 16803 1 10 811 16803 1 10 812 16803 1 10 813 16803 1 stop_ save_