data_15012 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15012 _Entry.Title ; chemical shift assignment of the protein Atu4866 from Agrobacterium tumefaciens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-01 _Entry.Accession_date 2006-11-01 _Entry.Last_release_date 2008-05-12 _Entry.Original_release_date 2008-05-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Xuanjun Ai . . . 15012 2 Anthony Semesi . . . 15012 3 Adelinda Yee . . . 15012 4 Cheryl Arrowsmith . H . 15012 5 Shawn Li . S.C. . 15012 6 Wing-Yiu Choy . . . 15012 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'Ontario Centre for Structural Proteomics' . 15012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 15012 '15N chemical shifts' 73 15012 '1H chemical shifts' 458 15012 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-05-12 2006-11-01 original author . 15012 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15012 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18042676 _Citation.Full_citation . _Citation.Title 'The hypothetical protein Atu4866 from Agrobacterium tumefaciens adopts a streptavidin-like fold' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 154 _Citation.Page_last 158 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xuanjun Ai . . . 15012 1 2 Anthony Semesi . . . 15012 1 3 Adelinda Yee . . . 15012 1 4 Cheryl Arrowsmith . H . 15012 1 5 Wing-Yiu Choy . . . 15012 1 6 Shawn Li . S.C. . 15012 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15012 _Assembly.ID 1 _Assembly.Name Atu4866 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 Atu4866 1 $Atu4866 A . yes native no no . . . 15012 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Atu4866 _Entity.Sf_category entity _Entity.Sf_framecode Atu4866 _Entity.Entry_ID 15012 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Atu4866 _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 ; MGSSHHHHHHSSGRENLYFQ GMQHPYVGIWVTADGRIRQE LLPNGRYDEARGNRKSAYQG RYEVRGAHINYWDDTGFTAD GDFVSANELHHGGMTFYREK ; _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JMB . "Solution Structure Of The Protein Atu4866 From Agrobacterium Tumefaciens" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 2 no GB AAK88581 . "conserved hypothetical protein [Agrobacterium fabrum str. C58]" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 3 no GB KEY50003 . "hypothetical protein EN41_11185 [Agrobacterium tumefaciens]" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 4 no GB KJX85412 . "hypothetical protein SY94_4817 [Agrobacterium tumefaciens]" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 5 no REF NP_355796 . "hypothetical protein Atu4866 [Agrobacterium fabrum str. C58]" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 6 no REF WP_010974236 . "hypothetical protein [Agrobacterium fabrum]" . . . . . 79.00 79 100.00 100.00 6.73e-51 . . . . 15012 1 7 no REF WP_046033740 . "hypothetical protein [Agrobacterium tumefaciens]" . . . . . 79.00 107 100.00 100.00 2.67e-51 . . . . 15012 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 -20 MET . 15012 1 2 -19 GLY . 15012 1 3 -18 SER . 15012 1 4 -17 SER . 15012 1 5 -16 HIS . 15012 1 6 -15 HIS . 15012 1 7 -14 HIS . 15012 1 8 -13 HIS . 15012 1 9 -12 HIS . 15012 1 10 -11 HIS . 15012 1 11 -10 SER . 15012 1 12 -9 SER . 15012 1 13 -8 GLY . 15012 1 14 -7 ARG . 15012 1 15 -6 GLU . 15012 1 16 -5 ASN . 15012 1 17 -4 LEU . 15012 1 18 -3 TYR . 15012 1 19 -2 PHE . 15012 1 20 -1 GLN . 15012 1 21 0 GLY . 15012 1 22 1 MET . 15012 1 23 2 GLN . 15012 1 24 3 HIS . 15012 1 25 4 PRO . 15012 1 26 5 TYR . 15012 1 27 6 VAL . 15012 1 28 7 GLY . 15012 1 29 8 ILE . 15012 1 30 9 TRP . 15012 1 31 10 VAL . 15012 1 32 11 THR . 15012 1 33 12 ALA . 15012 1 34 13 ASP . 15012 1 35 14 GLY . 15012 1 36 15 ARG . 15012 1 37 16 ILE . 15012 1 38 17 ARG . 15012 1 39 18 GLN . 15012 1 40 19 GLU . 15012 1 41 20 LEU . 15012 1 42 21 LEU . 15012 1 43 22 PRO . 15012 1 44 23 ASN . 15012 1 45 24 GLY . 15012 1 46 25 ARG . 15012 1 47 26 TYR . 15012 1 48 27 ASP . 15012 1 49 28 GLU . 15012 1 50 29 ALA . 15012 1 51 30 ARG . 15012 1 52 31 GLY . 15012 1 53 32 ASN . 15012 1 54 33 ARG . 15012 1 55 34 LYS . 15012 1 56 35 SER . 15012 1 57 36 ALA . 15012 1 58 37 TYR . 15012 1 59 38 GLN . 15012 1 60 39 GLY . 15012 1 61 40 ARG . 15012 1 62 41 TYR . 15012 1 63 42 GLU . 15012 1 64 43 VAL . 15012 1 65 44 ARG . 15012 1 66 45 GLY . 15012 1 67 46 ALA . 15012 1 68 47 HIS . 15012 1 69 48 ILE . 15012 1 70 49 ASN . 15012 1 71 50 TYR . 15012 1 72 51 TRP . 15012 1 73 52 ASP . 15012 1 74 53 ASP . 15012 1 75 54 THR . 15012 1 76 55 GLY . 15012 1 77 56 PHE . 15012 1 78 57 THR . 15012 1 79 58 ALA . 15012 1 80 59 ASP . 15012 1 81 60 GLY . 15012 1 82 61 ASP . 15012 1 83 62 PHE . 15012 1 84 63 VAL . 15012 1 85 64 SER . 15012 1 86 65 ALA . 15012 1 87 66 ASN . 15012 1 88 67 GLU . 15012 1 89 68 LEU . 15012 1 90 69 HIS . 15012 1 91 70 HIS . 15012 1 92 71 GLY . 15012 1 93 72 GLY . 15012 1 94 73 MET . 15012 1 95 74 THR . 15012 1 96 75 PHE . 15012 1 97 76 TYR . 15012 1 98 77 ARG . 15012 1 99 78 GLU . 15012 1 100 79 LYS . 15012 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15012 1 . GLY 2 2 15012 1 . SER 3 3 15012 1 . SER 4 4 15012 1 . HIS 5 5 15012 1 . HIS 6 6 15012 1 . HIS 7 7 15012 1 . HIS 8 8 15012 1 . HIS 9 9 15012 1 . HIS 10 10 15012 1 . SER 11 11 15012 1 . SER 12 12 15012 1 . GLY 13 13 15012 1 . ARG 14 14 15012 1 . GLU 15 15 15012 1 . ASN 16 16 15012 1 . LEU 17 17 15012 1 . TYR 18 18 15012 1 . PHE 19 19 15012 1 . GLN 20 20 15012 1 . GLY 21 21 15012 1 . MET 22 22 15012 1 . GLN 23 23 15012 1 . HIS 24 24 15012 1 . PRO 25 25 15012 1 . TYR 26 26 15012 1 . VAL 27 27 15012 1 . GLY 28 28 15012 1 . ILE 29 29 15012 1 . TRP 30 30 15012 1 . VAL 31 31 15012 1 . THR 32 32 15012 1 . ALA 33 33 15012 1 . ASP 34 34 15012 1 . GLY 35 35 15012 1 . ARG 36 36 15012 1 . ILE 37 37 15012 1 . ARG 38 38 15012 1 . GLN 39 39 15012 1 . GLU 40 40 15012 1 . LEU 41 41 15012 1 . LEU 42 42 15012 1 . PRO 43 43 15012 1 . ASN 44 44 15012 1 . GLY 45 45 15012 1 . ARG 46 46 15012 1 . TYR 47 47 15012 1 . ASP 48 48 15012 1 . GLU 49 49 15012 1 . ALA 50 50 15012 1 . ARG 51 51 15012 1 . GLY 52 52 15012 1 . ASN 53 53 15012 1 . ARG 54 54 15012 1 . LYS 55 55 15012 1 . SER 56 56 15012 1 . ALA 57 57 15012 1 . TYR 58 58 15012 1 . GLN 59 59 15012 1 . GLY 60 60 15012 1 . ARG 61 61 15012 1 . TYR 62 62 15012 1 . GLU 63 63 15012 1 . VAL 64 64 15012 1 . ARG 65 65 15012 1 . GLY 66 66 15012 1 . ALA 67 67 15012 1 . HIS 68 68 15012 1 . ILE 69 69 15012 1 . ASN 70 70 15012 1 . TYR 71 71 15012 1 . TRP 72 72 15012 1 . ASP 73 73 15012 1 . ASP 74 74 15012 1 . THR 75 75 15012 1 . GLY 76 76 15012 1 . PHE 77 77 15012 1 . THR 78 78 15012 1 . ALA 79 79 15012 1 . ASP 80 80 15012 1 . GLY 81 81 15012 1 . ASP 82 82 15012 1 . PHE 83 83 15012 1 . VAL 84 84 15012 1 . SER 85 85 15012 1 . ALA 86 86 15012 1 . ASN 87 87 15012 1 . GLU 88 88 15012 1 . LEU 89 89 15012 1 . HIS 90 90 15012 1 . HIS 91 91 15012 1 . GLY 92 92 15012 1 . GLY 93 93 15012 1 . MET 94 94 15012 1 . THR 95 95 15012 1 . PHE 96 96 15012 1 . TYR 97 97 15012 1 . ARG 98 98 15012 1 . GLU 99 99 15012 1 . LYS 100 100 15012 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 15012 _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 $Atu4866 . 358 organism . 'Agrobacterium tumefaciens' 'Agrobacterium tumefaciens' . . Bacteria . Agrobacterium tumefaciens C58 . . . . . . . . . . . . . . . Atu4866 . . . . 15012 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 15012 _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 $Atu4866 . 'recombinant technology' 'Escherichia coli' . . . . . BL21 . . . . . . . . . . . . . . . 'pET derived vector' . . . . . . 15012 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15012 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Atu4866 '[U-13C; U-15N]' . . 1 $Atu4866 . . . 0.3 0.5 mM . . . . 15012 1 2 'sodium acetate' . . . . . . . . 10 . mM . . . . 15012 1 3 NaCl . . . . . . . . 300 . mM . . . . 15012 1 4 Zn2+ . . . . . . . . 10 . mM . . . . 15012 1 5 DTT . . . . . . . . 10 . uM . . . . 15012 1 6 NaN3 . . . . . . . . 0.01 . mM . . . . 15012 1 7 'inhibitor mixture' . . . . . . . . 1 . % . . . . 15012 1 8 benzamidine . . . . . . . . 1 . mM . . . . 15012 1 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 15012 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.45 . M 15012 1 pH 5.0 0.1 pH 15012 1 pressure 1 . atm 15012 1 temperature 298 0.1 K 15012 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15012 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'B.A. Johnson, R.A. Blevins' . . 15012 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15012 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 15012 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15012 _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 Varian INOVA . 600 . . . 15012 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 15012 _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 . . . . . . . . . . . . . . . . 15012 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15012 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 15012 _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 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 15012 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 15012 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 15012 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 15012 _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 0.006 _Assigned_chem_shift_list.Chem_shift_13C_err 0.16 _Assigned_chem_shift_list.Chem_shift_15N_err 0.24 _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 3 '3D CBCA(CO)NH' . . . 15012 1 8 '3D HCCH-TOCSY' . . . 15012 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView . . 15012 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 22 22 MET H H 1 7.702 0.006 . 1 . . . . 1 MET H . 15012 1 2 . 1 1 22 22 MET HA H 1 4.727 0.006 . 1 . . . . 1 MET HA . 15012 1 3 . 1 1 22 22 MET CA C 13 53.541 0.16 . 1 . . . . 1 MET CA . 15012 1 4 . 1 1 22 22 MET CB C 13 30.218 0.16 . 1 . . . . 1 MET CB . 15012 1 5 . 1 1 22 22 MET N N 15 117.330 0.24 . 1 . . . . 1 MET N . 15012 1 6 . 1 1 23 23 GLN HA H 1 4.281 0.006 . 1 . . . . 2 GLN HA . 15012 1 7 . 1 1 23 23 GLN HB2 H 1 2.077 0.006 . 2 . . . . 2 GLN HB1 . 15012 1 8 . 1 1 23 23 GLN HB3 H 1 1.944 0.006 . 2 . . . . 2 GLN HB2 . 15012 1 9 . 1 1 23 23 GLN HG2 H 1 2.324 0.006 . 1 . . . . 2 GLN HG1 . 15012 1 10 . 1 1 23 23 GLN HG3 H 1 2.324 0.006 . 1 . . . . 2 GLN HG2 . 15012 1 11 . 1 1 23 23 GLN C C 13 174.886 0.16 . 1 . . . . 2 GLN C . 15012 1 12 . 1 1 23 23 GLN CA C 13 55.876 0.16 . 1 . . . . 2 GLN CA . 15012 1 13 . 1 1 23 23 GLN CB C 13 29.245 0.16 . 1 . . . . 2 GLN CB . 15012 1 14 . 1 1 23 23 GLN CG C 13 33.780 0.16 . 1 . . . . 2 GLN CG . 15012 1 15 . 1 1 24 24 HIS H H 1 7.434 0.006 . 1 . . . . 3 HIS HN . 15012 1 16 . 1 1 24 24 HIS HA H 1 4.751 0.006 . 1 . . . . 3 HIS HA . 15012 1 17 . 1 1 24 24 HIS HB2 H 1 3.243 0.006 . 2 . . . . 3 HIS HB1 . 15012 1 18 . 1 1 24 24 HIS HB3 H 1 3.166 0.006 . 2 . . . . 3 HIS HB2 . 15012 1 19 . 1 1 24 24 HIS HD2 H 1 7.276 0.006 . 3 . . . . 3 HIS HD2 . 15012 1 20 . 1 1 24 24 HIS CA C 13 54.207 0.16 . 1 . . . . 3 HIS CA . 15012 1 21 . 1 1 24 24 HIS CB C 13 30.791 0.16 . 1 . . . . 3 HIS CB . 15012 1 22 . 1 1 24 24 HIS N N 15 119.475 0.24 . 1 . . . . 3 HIS N . 15012 1 23 . 1 1 25 25 PRO HA H 1 4.480 0.006 . 1 . . . . 4 PRO HA . 15012 1 24 . 1 1 25 25 PRO HB2 H 1 1.858 0.006 . 2 . . . . 4 PRO HB1 . 15012 1 25 . 1 1 25 25 PRO HB3 H 1 1.414 0.006 . 2 . . . . 4 PRO HB2 . 15012 1 26 . 1 1 25 25 PRO HG2 H 1 1.610 0.006 . 2 . . . . 4 PRO HG1 . 15012 1 27 . 1 1 25 25 PRO HG3 H 1 0.665 0.006 . 2 . . . . 4 PRO HG2 . 15012 1 28 . 1 1 25 25 PRO HD2 H 1 3.509 0.006 . 2 . . . . 4 PRO HD1 . 15012 1 29 . 1 1 25 25 PRO HD3 H 1 3.392 0.006 . 2 . . . . 4 PRO HD2 . 15012 1 30 . 1 1 25 25 PRO C C 13 177.953 0.16 . 1 . . . . 4 PRO C . 15012 1 31 . 1 1 25 25 PRO CA C 13 63.595 0.16 . 1 . . . . 4 PRO CA . 15012 1 32 . 1 1 25 25 PRO CB C 13 31.771 0.16 . 1 . . . . 4 PRO CB . 15012 1 33 . 1 1 25 25 PRO CG C 13 25.842 0.16 . 1 . . . . 4 PRO CG . 15012 1 34 . 1 1 25 25 PRO CD C 13 50.680 0.16 . 1 . . . . 4 PRO CD . 15012 1 35 . 1 1 26 26 TYR H H 1 9.512 0.006 . 1 . . . . 5 TYR HN . 15012 1 36 . 1 1 26 26 TYR HA H 1 4.655 0.006 . 1 . . . . 5 TYR HA . 15012 1 37 . 1 1 26 26 TYR HB2 H 1 2.828 0.006 . 2 . . . . 5 TYR HB1 . 15012 1 38 . 1 1 26 26 TYR HB3 H 1 2.338 0.006 . 2 . . . . 5 TYR HB2 . 15012 1 39 . 1 1 26 26 TYR HD1 H 1 6.491 0.006 . 3 . . . . 5 TYR HD1 . 15012 1 40 . 1 1 26 26 TYR C C 13 174.211 0.16 . 1 . . . . 5 TYR C . 15012 1 41 . 1 1 26 26 TYR CA C 13 58.983 0.16 . 1 . . . . 5 TYR CA . 15012 1 42 . 1 1 26 26 TYR CB C 13 37.992 0.16 . 1 . . . . 5 TYR CB . 15012 1 43 . 1 1 26 26 TYR N N 15 122.043 0.24 . 1 . . . . 5 TYR N . 15012 1 44 . 1 1 27 27 VAL H H 1 7.135 0.006 . 1 . . . . 6 VAL HN . 15012 1 45 . 1 1 27 27 VAL HA H 1 3.797 0.006 . 1 . . . . 6 VAL HA . 15012 1 46 . 1 1 27 27 VAL HB H 1 1.992 0.006 . 1 . . . . 6 VAL HB . 15012 1 47 . 1 1 27 27 VAL HG11 H 1 1.055 0.006 . 2 . . . . 6 VAL HG11 . 15012 1 48 . 1 1 27 27 VAL HG12 H 1 1.055 0.006 . 2 . . . . 6 VAL HG11 . 15012 1 49 . 1 1 27 27 VAL HG13 H 1 1.055 0.006 . 2 . . . . 6 VAL HG11 . 15012 1 50 . 1 1 27 27 VAL HG21 H 1 0.724 0.006 . 2 . . . . 6 VAL HG21 . 15012 1 51 . 1 1 27 27 VAL HG22 H 1 0.724 0.006 . 2 . . . . 6 VAL HG21 . 15012 1 52 . 1 1 27 27 VAL HG23 H 1 0.724 0.006 . 2 . . . . 6 VAL HG21 . 15012 1 53 . 1 1 27 27 VAL C C 13 176.466 0.16 . 1 . . . . 6 VAL C . 15012 1 54 . 1 1 27 27 VAL CA C 13 64.368 0.16 . 1 . . . . 6 VAL CA . 15012 1 55 . 1 1 27 27 VAL CB C 13 31.878 0.16 . 1 . . . . 6 VAL CB . 15012 1 56 . 1 1 27 27 VAL CG1 C 13 21.599 0.16 . 1 . . . . 6 VAL CG1 . 15012 1 57 . 1 1 27 27 VAL CG2 C 13 22.690 0.16 . 1 . . . . 6 VAL CG2 . 15012 1 58 . 1 1 27 27 VAL N N 15 119.637 0.24 . 1 . . . . 6 VAL N . 15012 1 59 . 1 1 28 28 GLY H H 1 8.690 0.006 . 1 . . . . 7 GLY HN . 15012 1 60 . 1 1 28 28 GLY HA2 H 1 4.453 0.006 . 2 . . . . 7 GLY HA1 . 15012 1 61 . 1 1 28 28 GLY HA3 H 1 4.029 0.006 . 2 . . . . 7 GLY HA2 . 15012 1 62 . 1 1 28 28 GLY C C 13 170.684 0.16 . 1 . . . . 7 GLY C . 15012 1 63 . 1 1 28 28 GLY CA C 13 44.406 0.16 . 1 . . . . 7 GLY CA . 15012 1 64 . 1 1 28 28 GLY N N 15 115.402 0.24 . 1 . . . . 7 GLY N . 15012 1 65 . 1 1 29 29 ILE H H 1 8.593 0.006 . 1 . . . . 8 ILE HN . 15012 1 66 . 1 1 29 29 ILE HA H 1 4.747 0.006 . 1 . . . . 8 ILE HA . 15012 1 67 . 1 1 29 29 ILE HB H 1 1.679 0.006 . 1 . . . . 8 ILE HB . 15012 1 68 . 1 1 29 29 ILE HG12 H 1 1.638 0.006 . 1 . . . . 8 ILE HG11 . 15012 1 69 . 1 1 29 29 ILE HG13 H 1 0.943 0.006 . 1 . . . . 8 ILE HG12 . 15012 1 70 . 1 1 29 29 ILE HG21 H 1 0.799 0.006 . 1 . . . . 8 ILE HG21 . 15012 1 71 . 1 1 29 29 ILE HG22 H 1 0.799 0.006 . 1 . . . . 8 ILE HG21 . 15012 1 72 . 1 1 29 29 ILE HG23 H 1 0.799 0.006 . 1 . . . . 8 ILE HG21 . 15012 1 73 . 1 1 29 29 ILE HD11 H 1 0.870 0.006 . 1 . . . . 8 ILE HD11 . 15012 1 74 . 1 1 29 29 ILE HD12 H 1 0.870 0.006 . 1 . . . . 8 ILE HD11 . 15012 1 75 . 1 1 29 29 ILE HD13 H 1 0.870 0.006 . 1 . . . . 8 ILE HD11 . 15012 1 76 . 1 1 29 29 ILE C C 13 173.445 0.16 . 1 . . . . 8 ILE C . 15012 1 77 . 1 1 29 29 ILE CA C 13 61.336 0.16 . 1 . . . . 8 ILE CA . 15012 1 78 . 1 1 29 29 ILE CB C 13 39.065 0.16 . 1 . . . . 8 ILE CB . 15012 1 79 . 1 1 29 29 ILE CG1 C 13 28.453 0.16 . 2 . . . . 8 ILE CG1 . 15012 1 80 . 1 1 29 29 ILE CG2 C 13 18.271 0.16 . 1 . . . . 8 ILE CG2 . 15012 1 81 . 1 1 29 29 ILE CD1 C 13 13.522 0.16 . 1 . . . . 8 ILE CD1 . 15012 1 82 . 1 1 29 29 ILE N N 15 121.353 0.24 . 1 . . . . 8 ILE N . 15012 1 83 . 1 1 30 30 TRP H H 1 9.275 0.006 . 1 . . . . 9 TRP HN . 15012 1 84 . 1 1 30 30 TRP HA H 1 4.797 0.006 . 1 . . . . 9 TRP HA . 15012 1 85 . 1 1 30 30 TRP HB2 H 1 3.040 0.006 . 1 . . . . 9 TRP HB1 . 15012 1 86 . 1 1 30 30 TRP HB3 H 1 3.040 0.006 . 1 . . . . 9 TRP HB2 . 15012 1 87 . 1 1 30 30 TRP HD1 H 1 7.205 0.006 . 1 . . . . 9 TRP HD1 . 15012 1 88 . 1 1 30 30 TRP HE1 H 1 9.922 0.006 . 3 . . . . 9 TRP HE1 . 15012 1 89 . 1 1 30 30 TRP C C 13 175.837 0.16 . 1 . . . . 9 TRP C . 15012 1 90 . 1 1 30 30 TRP CA C 13 56.025 0.16 . 1 . . . . 9 TRP CA . 15012 1 91 . 1 1 30 30 TRP CB C 13 29.774 0.16 . 1 . . . . 9 TRP CB . 15012 1 92 . 1 1 30 30 TRP N N 15 130.638 0.24 . 1 . . . . 9 TRP N . 15012 1 93 . 1 1 30 30 TRP NE1 N 15 126.999 0.24 . 1 . . . . 9 TRP NE1 . 15012 1 94 . 1 1 31 31 VAL H H 1 9.470 0.006 . 1 . . . . 10 VAL HN . 15012 1 95 . 1 1 31 31 VAL HA H 1 5.883 0.006 . 1 . . . . 10 VAL HA . 15012 1 96 . 1 1 31 31 VAL HB H 1 2.221 0.006 . 1 . . . . 10 VAL HB . 15012 1 97 . 1 1 31 31 VAL HG11 H 1 1.330 0.006 . 2 . . . . 10 VAL HG11 . 15012 1 98 . 1 1 31 31 VAL HG12 H 1 1.330 0.006 . 2 . . . . 10 VAL HG11 . 15012 1 99 . 1 1 31 31 VAL HG13 H 1 1.330 0.006 . 2 . . . . 10 VAL HG11 . 15012 1 100 . 1 1 31 31 VAL HG21 H 1 1.125 0.006 . 2 . . . . 10 VAL HG21 . 15012 1 101 . 1 1 31 31 VAL HG22 H 1 1.125 0.006 . 2 . . . . 10 VAL HG21 . 15012 1 102 . 1 1 31 31 VAL HG23 H 1 1.125 0.006 . 2 . . . . 10 VAL HG21 . 15012 1 103 . 1 1 31 31 VAL C C 13 177.401 0.16 . 1 . . . . 10 VAL C . 15012 1 104 . 1 1 31 31 VAL CA C 13 60.135 0.16 . 1 . . . . 10 VAL CA . 15012 1 105 . 1 1 31 31 VAL CB C 13 36.128 0.16 . 1 . . . . 10 VAL CB . 15012 1 106 . 1 1 31 31 VAL CG1 C 13 21.059 0.16 . 1 . . . . 10 VAL CG1 . 15012 1 107 . 1 1 31 31 VAL CG2 C 13 21.914 0.16 . 1 . . . . 10 VAL CG2 . 15012 1 108 . 1 1 31 31 VAL N N 15 123.742 0.24 . 1 . . . . 10 VAL N . 15012 1 109 . 1 1 32 32 THR H H 1 8.345 0.006 . 1 . . . . 11 THR HN . 15012 1 110 . 1 1 32 32 THR HA H 1 4.742 0.006 . 1 . . . . 11 THR HA . 15012 1 111 . 1 1 32 32 THR HB H 1 4.495 0.006 . 1 . . . . 11 THR HB . 15012 1 112 . 1 1 32 32 THR HG21 H 1 0.497 0.006 . 1 . . . . 11 THR HG21 . 15012 1 113 . 1 1 32 32 THR HG22 H 1 0.497 0.006 . 1 . . . . 11 THR HG21 . 15012 1 114 . 1 1 32 32 THR HG23 H 1 0.497 0.006 . 1 . . . . 11 THR HG21 . 15012 1 115 . 1 1 32 32 THR C C 13 178.122 0.16 . 1 . . . . 11 THR C . 15012 1 116 . 1 1 32 32 THR CA C 13 62.298 0.16 . 1 . . . . 11 THR CA . 15012 1 117 . 1 1 32 32 THR CB C 13 69.953 0.16 . 1 . . . . 11 THR CB . 15012 1 118 . 1 1 32 32 THR CG2 C 13 23.168 0.16 . 1 . . . . 11 THR CG2 . 15012 1 119 . 1 1 32 32 THR N N 15 118.312 0.24 . 1 . . . . 11 THR N . 15012 1 120 . 1 1 33 33 ALA H H 1 9.477 0.006 . 1 . . . . 12 ALA HN . 15012 1 121 . 1 1 33 33 ALA HA H 1 4.600 0.006 . 1 . . . . 12 ALA HA . 15012 1 122 . 1 1 33 33 ALA HB1 H 1 1.588 0.006 . 1 . . . . 12 ALA HB1 . 15012 1 123 . 1 1 33 33 ALA HB2 H 1 1.588 0.006 . 1 . . . . 12 ALA HB1 . 15012 1 124 . 1 1 33 33 ALA HB3 H 1 1.588 0.006 . 1 . . . . 12 ALA HB1 . 15012 1 125 . 1 1 33 33 ALA C C 13 178.551 0.16 . 1 . . . . 12 ALA C . 15012 1 126 . 1 1 33 33 ALA CA C 13 55.419 0.16 . 1 . . . . 12 ALA CA . 15012 1 127 . 1 1 33 33 ALA CB C 13 18.678 0.16 . 1 . . . . 12 ALA CB . 15012 1 128 . 1 1 33 33 ALA N N 15 124.570 0.24 . 1 . . . . 12 ALA N . 15012 1 129 . 1 1 34 34 ASP H H 1 7.954 0.006 . 1 . . . . 13 ASP HN . 15012 1 130 . 1 1 34 34 ASP HA H 1 4.488 0.006 . 1 . . . . 13 ASP HA . 15012 1 131 . 1 1 34 34 ASP HB2 H 1 3.079 0.006 . 2 . . . . 13 ASP HB1 . 15012 1 132 . 1 1 34 34 ASP HB3 H 1 2.680 0.006 . 2 . . . . 13 ASP HB2 . 15012 1 133 . 1 1 34 34 ASP C C 13 177.600 0.16 . 1 . . . . 13 ASP C . 15012 1 134 . 1 1 34 34 ASP CA C 13 53.076 0.16 . 1 . . . . 13 ASP CA . 15012 1 135 . 1 1 34 34 ASP CB C 13 40.315 0.16 . 1 . . . . 13 ASP CB . 15012 1 136 . 1 1 34 34 ASP N N 15 112.970 0.24 . 1 . . . . 13 ASP N . 15012 1 137 . 1 1 35 35 GLY H H 1 8.256 0.006 . 1 . . . . 14 GLY HN . 15012 1 138 . 1 1 35 35 GLY HA2 H 1 4.110 0.006 . 2 . . . . 14 GLY HA1 . 15012 1 139 . 1 1 35 35 GLY HA3 H 1 3.666 0.006 . 2 . . . . 14 GLY HA2 . 15012 1 140 . 1 1 35 35 GLY C C 13 175.055 0.16 . 1 . . . . 14 GLY C . 15012 1 141 . 1 1 35 35 GLY CA C 13 45.475 0.16 . 1 . . . . 14 GLY CA . 15012 1 142 . 1 1 35 35 GLY N N 15 109.105 0.24 . 1 . . . . 14 GLY N . 15012 1 143 . 1 1 36 36 ARG H H 1 8.023 0.006 . 1 . . . . 15 ARG HN . 15012 1 144 . 1 1 36 36 ARG HA H 1 4.051 0.006 . 1 . . . . 15 ARG HA . 15012 1 145 . 1 1 36 36 ARG HB2 H 1 1.823 0.006 . 1 . . . . 15 ARG HB1 . 15012 1 146 . 1 1 36 36 ARG HB3 H 1 1.823 0.006 . 1 . . . . 15 ARG HB2 . 15012 1 147 . 1 1 36 36 ARG HG2 H 1 1.518 0.006 . 1 . . . . 15 ARG HG1 . 15012 1 148 . 1 1 36 36 ARG HG3 H 1 1.518 0.006 . 1 . . . . 15 ARG HG2 . 15012 1 149 . 1 1 36 36 ARG HD2 H 1 3.199 0.006 . 2 . . . . 15 ARG HD1 . 15012 1 150 . 1 1 36 36 ARG HD3 H 1 3.145 0.006 . 2 . . . . 15 ARG HD2 . 15012 1 151 . 1 1 36 36 ARG C C 13 176.328 0.16 . 1 . . . . 15 ARG C . 15012 1 152 . 1 1 36 36 ARG CA C 13 59.176 0.16 . 1 . . . . 15 ARG CA . 15012 1 153 . 1 1 36 36 ARG CB C 13 31.068 0.16 . 1 . . . . 15 ARG CB . 15012 1 154 . 1 1 36 36 ARG CG C 13 28.416 0.16 . 1 . . . . 15 ARG CG . 15012 1 155 . 1 1 36 36 ARG CD C 13 43.334 0.16 . 1 . . . . 15 ARG CD . 15012 1 156 . 1 1 36 36 ARG N N 15 118.629 0.24 . 1 . . . . 15 ARG N . 15012 1 157 . 1 1 37 37 ILE H H 1 7.544 0.006 . 1 . . . . 16 ILE HN . 15012 1 158 . 1 1 37 37 ILE HA H 1 4.986 0.006 . 1 . . . . 16 ILE HA . 15012 1 159 . 1 1 37 37 ILE HB H 1 1.992 0.006 . 1 . . . . 16 ILE HB . 15012 1 160 . 1 1 37 37 ILE HG12 H 1 1.588 0.006 . 1 . . . . 16 ILE HG11 . 15012 1 161 . 1 1 37 37 ILE HG13 H 1 0.956 0.006 . 1 . . . . 16 ILE HG12 . 15012 1 162 . 1 1 37 37 ILE HG21 H 1 1.188 0.006 . 1 . . . . 16 ILE HG21 . 15012 1 163 . 1 1 37 37 ILE HG22 H 1 1.188 0.006 . 1 . . . . 16 ILE HG21 . 15012 1 164 . 1 1 37 37 ILE HG23 H 1 1.188 0.006 . 1 . . . . 16 ILE HG21 . 15012 1 165 . 1 1 37 37 ILE HD11 H 1 0.838 0.006 . 1 . . . . 16 ILE HD11 . 15012 1 166 . 1 1 37 37 ILE HD12 H 1 0.838 0.006 . 1 . . . . 16 ILE HD11 . 15012 1 167 . 1 1 37 37 ILE HD13 H 1 0.838 0.006 . 1 . . . . 16 ILE HD11 . 15012 1 168 . 1 1 37 37 ILE C C 13 174.150 0.16 . 1 . . . . 16 ILE C . 15012 1 169 . 1 1 37 37 ILE CA C 13 61.631 0.16 . 1 . . . . 16 ILE CA . 15012 1 170 . 1 1 37 37 ILE CB C 13 38.621 0.16 . 1 . . . . 16 ILE CB . 15012 1 171 . 1 1 37 37 ILE CG1 C 13 27.258 0.16 . 2 . . . . 16 ILE CG1 . 15012 1 172 . 1 1 37 37 ILE CG2 C 13 18.508 0.16 . 1 . . . . 16 ILE CG2 . 15012 1 173 . 1 1 37 37 ILE CD1 C 13 12.534 0.16 . 1 . . . . 16 ILE CD1 . 15012 1 174 . 1 1 37 37 ILE N N 15 118.068 0.24 . 1 . . . . 16 ILE N . 15012 1 175 . 1 1 38 38 ARG H H 1 8.463 0.006 . 1 . . . . 17 ARG HN . 15012 1 176 . 1 1 38 38 ARG HA H 1 5.367 0.006 . 1 . . . . 17 ARG HA . 15012 1 177 . 1 1 38 38 ARG HB2 H 1 1.809 0.006 . 1 . . . . 17 ARG HB1 . 15012 1 178 . 1 1 38 38 ARG HB3 H 1 1.809 0.006 . 1 . . . . 17 ARG HB2 . 15012 1 179 . 1 1 38 38 ARG HG2 H 1 1.615 0.006 . 2 . . . . 17 ARG HG1 . 15012 1 180 . 1 1 38 38 ARG HG3 H 1 1.510 0.006 . 2 . . . . 17 ARG HG2 . 15012 1 181 . 1 1 38 38 ARG HD2 H 1 3.377 0.006 . 2 . . . . 17 ARG HD1 . 15012 1 182 . 1 1 38 38 ARG HD3 H 1 3.174 0.006 . 2 . . . . 17 ARG HD2 . 15012 1 183 . 1 1 38 38 ARG C C 13 174.763 0.16 . 1 . . . . 17 ARG C . 15012 1 184 . 1 1 38 38 ARG CA C 13 54.341 0.16 . 1 . . . . 17 ARG CA . 15012 1 185 . 1 1 38 38 ARG CB C 13 33.380 0.16 . 1 . . . . 17 ARG CB . 15012 1 186 . 1 1 38 38 ARG CG C 13 27.192 0.16 . 1 . . . . 17 ARG CG . 15012 1 187 . 1 1 38 38 ARG CD C 13 43.522 0.16 . 1 . . . . 17 ARG CD . 15012 1 188 . 1 1 38 38 ARG N N 15 125.328 0.24 . 1 . . . . 17 ARG N . 15012 1 189 . 1 1 39 39 GLN H H 1 10.500 0.006 . 1 . . . . 18 GLN HN . 15012 1 190 . 1 1 39 39 GLN HA H 1 5.041 0.006 . 1 . . . . 18 GLN HA . 15012 1 191 . 1 1 39 39 GLN HB2 H 1 2.044 0.006 . 2 . . . . 18 GLN HB1 . 15012 1 192 . 1 1 39 39 GLN HB3 H 1 1.831 0.006 . 2 . . . . 18 GLN HB2 . 15012 1 193 . 1 1 39 39 GLN HG2 H 1 2.046 0.006 . 2 . . . . 18 GLN HG1 . 15012 1 194 . 1 1 39 39 GLN HG3 H 1 1.676 0.006 . 2 . . . . 18 GLN HG2 . 15012 1 195 . 1 1 39 39 GLN C C 13 173.445 0.16 . 1 . . . . 18 GLN C . 15012 1 196 . 1 1 39 39 GLN CA C 13 55.532 0.16 . 1 . . . . 18 GLN CA . 15012 1 197 . 1 1 39 39 GLN CB C 13 33.251 0.16 . 1 . . . . 18 GLN CB . 15012 1 198 . 1 1 39 39 GLN CG C 13 35.440 0.16 . 1 . . . . 18 GLN CG . 15012 1 199 . 1 1 39 39 GLN N N 15 128.719 0.24 . 1 . . . . 18 GLN N . 15012 1 200 . 1 1 40 40 GLU H H 1 9.509 0.006 . 1 . . . . 19 GLU HN . 15012 1 201 . 1 1 40 40 GLU HA H 1 5.182 0.006 . 1 . . . . 19 GLU HA . 15012 1 202 . 1 1 40 40 GLU HB2 H 1 2.361 0.006 . 2 . . . . 19 GLU HB1 . 15012 1 203 . 1 1 40 40 GLU HB3 H 1 1.970 0.006 . 2 . . . . 19 GLU HB2 . 15012 1 204 . 1 1 40 40 GLU HG2 H 1 2.251 0.006 . 2 . . . . 19 GLU HG1 . 15012 1 205 . 1 1 40 40 GLU HG3 H 1 2.141 0.006 . 2 . . . . 19 GLU HG2 . 15012 1 206 . 1 1 40 40 GLU C C 13 174.978 0.16 . 1 . . . . 19 GLU C . 15012 1 207 . 1 1 40 40 GLU CA C 13 55.447 0.16 . 1 . . . . 19 GLU CA . 15012 1 208 . 1 1 40 40 GLU CB C 13 31.242 0.16 . 1 . . . . 19 GLU CB . 15012 1 209 . 1 1 40 40 GLU CG C 13 36.731 0.16 . 1 . . . . 19 GLU CG . 15012 1 210 . 1 1 40 40 GLU N N 15 127.975 0.24 . 1 . . . . 19 GLU N . 15012 1 211 . 1 1 41 41 LEU H H 1 9.214 0.006 . 1 . . . . 20 LEU HN . 15012 1 212 . 1 1 41 41 LEU HA H 1 4.607 0.006 . 1 . . . . 20 LEU HA . 15012 1 213 . 1 1 41 41 LEU HB2 H 1 2.222 0.006 . 2 . . . . 20 LEU HB1 . 15012 1 214 . 1 1 41 41 LEU HB3 H 1 1.031 0.006 . 2 . . . . 20 LEU HB2 . 15012 1 215 . 1 1 41 41 LEU HG H 1 1.467 0.006 . 1 . . . . 20 LEU HG . 15012 1 216 . 1 1 41 41 LEU HD11 H 1 0.230 0.006 . 2 . . . . 20 LEU HD11 . 15012 1 217 . 1 1 41 41 LEU HD12 H 1 0.230 0.006 . 2 . . . . 20 LEU HD11 . 15012 1 218 . 1 1 41 41 LEU HD13 H 1 0.230 0.006 . 2 . . . . 20 LEU HD11 . 15012 1 219 . 1 1 41 41 LEU HD21 H 1 -0.135 0.006 . 2 . . . . 20 LEU HD21 . 15012 1 220 . 1 1 41 41 LEU HD22 H 1 -0.135 0.006 . 2 . . . . 20 LEU HD21 . 15012 1 221 . 1 1 41 41 LEU HD23 H 1 -0.135 0.006 . 2 . . . . 20 LEU HD21 . 15012 1 222 . 1 1 41 41 LEU C C 13 176.818 0.16 . 1 . . . . 20 LEU C . 15012 1 223 . 1 1 41 41 LEU CA C 13 53.738 0.16 . 1 . . . . 20 LEU CA . 15012 1 224 . 1 1 41 41 LEU CB C 13 40.156 0.16 . 1 . . . . 20 LEU CB . 15012 1 225 . 1 1 41 41 LEU CG C 13 26.356 0.16 . 1 . . . . 20 LEU CG . 15012 1 226 . 1 1 41 41 LEU CD1 C 13 24.758 0.16 . 1 . . . . 20 LEU CD1 . 15012 1 227 . 1 1 41 41 LEU CD2 C 13 21.666 0.16 . 1 . . . . 20 LEU CD2 . 15012 1 228 . 1 1 41 41 LEU N N 15 126.645 0.24 . 1 . . . . 20 LEU N . 15012 1 229 . 1 1 42 42 LEU H H 1 8.854 0.006 . 1 . . . . 21 LEU HN . 15012 1 230 . 1 1 42 42 LEU HA H 1 4.967 0.006 . 1 . . . . 21 LEU HA . 15012 1 231 . 1 1 42 42 LEU HB2 H 1 2.627 0.006 . 2 . . . . 21 LEU HB1 . 15012 1 232 . 1 1 42 42 LEU HB3 H 1 1.667 0.006 . 2 . . . . 21 LEU HB2 . 15012 1 233 . 1 1 42 42 LEU HG H 1 1.745 0.006 . 1 . . . . 21 LEU HG . 15012 1 234 . 1 1 42 42 LEU HD11 H 1 1.012 0.006 . 2 . . . . 21 LEU HD11 . 15012 1 235 . 1 1 42 42 LEU HD12 H 1 1.012 0.006 . 2 . . . . 21 LEU HD11 . 15012 1 236 . 1 1 42 42 LEU HD13 H 1 1.012 0.006 . 2 . . . . 21 LEU HD11 . 15012 1 237 . 1 1 42 42 LEU HD21 H 1 0.962 0.006 . 2 . . . . 21 LEU HD21 . 15012 1 238 . 1 1 42 42 LEU HD22 H 1 0.962 0.006 . 2 . . . . 21 LEU HD21 . 15012 1 239 . 1 1 42 42 LEU HD23 H 1 0.962 0.006 . 2 . . . . 21 LEU HD21 . 15012 1 240 . 1 1 42 42 LEU CA C 13 54.615 0.16 . 1 . . . . 21 LEU CA . 15012 1 241 . 1 1 42 42 LEU CB C 13 41.521 0.16 . 1 . . . . 21 LEU CB . 15012 1 242 . 1 1 42 42 LEU CG C 13 28.834 0.16 . 1 . . . . 21 LEU CG . 15012 1 243 . 1 1 42 42 LEU CD1 C 13 24.159 0.16 . 1 . . . . 21 LEU CD1 . 15012 1 244 . 1 1 42 42 LEU CD2 C 13 25.021 0.16 . 1 . . . . 21 LEU CD2 . 15012 1 245 . 1 1 42 42 LEU N N 15 124.003 0.24 . 1 . . . . 21 LEU N . 15012 1 246 . 1 1 43 43 PRO HA H 1 4.431 0.006 . 1 . . . . 22 PRO HA . 15012 1 247 . 1 1 43 43 PRO HB2 H 1 2.323 0.006 . 2 . . . . 22 PRO HB1 . 15012 1 248 . 1 1 43 43 PRO HB3 H 1 2.124 0.006 . 2 . . . . 22 PRO HB2 . 15012 1 249 . 1 1 43 43 PRO HG2 H 1 2.125 0.006 . 1 . . . . 22 PRO HG1 . 15012 1 250 . 1 1 43 43 PRO HG3 H 1 2.125 0.006 . 1 . . . . 22 PRO HG2 . 15012 1 251 . 1 1 43 43 PRO HD2 H 1 3.981 0.006 . 2 . . . . 22 PRO HD1 . 15012 1 252 . 1 1 43 43 PRO HD3 H 1 3.897 0.006 . 2 . . . . 22 PRO HD2 . 15012 1 253 . 1 1 43 43 PRO C C 13 175.392 0.16 . 1 . . . . 22 PRO C . 15012 1 254 . 1 1 43 43 PRO CA C 13 64.833 0.16 . 1 . . . . 22 PRO CA . 15012 1 255 . 1 1 43 43 PRO CB C 13 31.689 0.16 . 1 . . . . 22 PRO CB . 15012 1 256 . 1 1 43 43 PRO CG C 13 27.367 0.16 . 1 . . . . 22 PRO CG . 15012 1 257 . 1 1 43 43 PRO CD C 13 50.899 0.16 . 1 . . . . 22 PRO CD . 15012 1 258 . 1 1 44 44 ASN H H 1 7.589 0.006 . 1 . . . . 23 ASN HN . 15012 1 259 . 1 1 44 44 ASN HA H 1 4.656 0.006 . 1 . . . . 23 ASN HA . 15012 1 260 . 1 1 44 44 ASN HB2 H 1 3.248 0.006 . 2 . . . . 23 ASN HB1 . 15012 1 261 . 1 1 44 44 ASN HB3 H 1 2.790 0.006 . 2 . . . . 23 ASN HB2 . 15012 1 262 . 1 1 44 44 ASN C C 13 176.481 0.16 . 1 . . . . 23 ASN C . 15012 1 263 . 1 1 44 44 ASN CA C 13 52.496 0.16 . 1 . . . . 23 ASN CA . 15012 1 264 . 1 1 44 44 ASN CB C 13 37.366 0.16 . 1 . . . . 23 ASN CB . 15012 1 265 . 1 1 44 44 ASN N N 15 114.337 0.24 . 1 . . . . 23 ASN N . 15012 1 266 . 1 1 45 45 GLY H H 1 7.791 0.006 . 1 . . . . 24 GLY HN . 15012 1 267 . 1 1 45 45 GLY HA2 H 1 4.079 0.006 . 2 . . . . 24 GLY HA1 . 15012 1 268 . 1 1 45 45 GLY HA3 H 1 3.155 0.006 . 2 . . . . 24 GLY HA2 . 15012 1 269 . 1 1 45 45 GLY C C 13 172.969 0.16 . 1 . . . . 24 GLY C . 15012 1 270 . 1 1 45 45 GLY CA C 13 46.362 0.16 . 1 . . . . 24 GLY CA . 15012 1 271 . 1 1 45 45 GLY N N 15 106.221 0.24 . 1 . . . . 24 GLY N . 15012 1 272 . 1 1 46 46 ARG H H 1 7.528 0.006 . 1 . . . . 25 ARG HN . 15012 1 273 . 1 1 46 46 ARG HA H 1 5.640 0.006 . 1 . . . . 25 ARG HA . 15012 1 274 . 1 1 46 46 ARG HB2 H 1 2.173 0.006 . 2 . . . . 25 ARG HB1 . 15012 1 275 . 1 1 46 46 ARG HB3 H 1 2.054 0.006 . 2 . . . . 25 ARG HB2 . 15012 1 276 . 1 1 46 46 ARG HG2 H 1 1.697 0.006 . 2 . . . . 25 ARG HG1 . 15012 1 277 . 1 1 46 46 ARG HG3 H 1 1.514 0.006 . 2 . . . . 25 ARG HG2 . 15012 1 278 . 1 1 46 46 ARG HD2 H 1 3.105 0.006 . 1 . . . . 25 ARG HD1 . 15012 1 279 . 1 1 46 46 ARG HD3 H 1 3.105 0.006 . 1 . . . . 25 ARG HD2 . 15012 1 280 . 1 1 46 46 ARG C C 13 175.177 0.16 . 1 . . . . 25 ARG C . 15012 1 281 . 1 1 46 46 ARG CA C 13 52.739 0.16 . 1 . . . . 25 ARG CA . 15012 1 282 . 1 1 46 46 ARG CB C 13 30.354 0.16 . 1 . . . . 25 ARG CB . 15012 1 283 . 1 1 46 46 ARG CG C 13 25.589 0.16 . 1 . . . . 25 ARG CG . 15012 1 284 . 1 1 46 46 ARG CD C 13 41.121 0.16 . 1 . . . . 25 ARG CD . 15012 1 285 . 1 1 46 46 ARG N N 15 118.166 0.24 . 1 . . . . 25 ARG N . 15012 1 286 . 1 1 47 47 TYR H H 1 8.775 0.006 . 1 . . . . 26 TYR HN . 15012 1 287 . 1 1 47 47 TYR HA H 1 6.184 0.006 . 1 . . . . 26 TYR HA . 15012 1 288 . 1 1 47 47 TYR HB2 H 1 2.886 0.006 . 2 . . . . 26 TYR HB1 . 15012 1 289 . 1 1 47 47 TYR HB3 H 1 2.681 0.006 . 2 . . . . 26 TYR HB2 . 15012 1 290 . 1 1 47 47 TYR HD1 H 1 6.648 0.006 . 3 . . . . 26 TYR HD1 . 15012 1 291 . 1 1 47 47 TYR C C 13 174.625 0.16 . 1 . . . . 26 TYR C . 15012 1 292 . 1 1 47 47 TYR CA C 13 55.125 0.16 . 1 . . . . 26 TYR CA . 15012 1 293 . 1 1 47 47 TYR CB C 13 43.403 0.16 . 1 . . . . 26 TYR CB . 15012 1 294 . 1 1 47 47 TYR N N 15 114.866 0.24 . 1 . . . . 26 TYR N . 15012 1 295 . 1 1 48 48 ASP H H 1 8.801 0.006 . 1 . . . . 27 ASP HN . 15012 1 296 . 1 1 48 48 ASP HA H 1 5.204 0.006 . 1 . . . . 27 ASP HA . 15012 1 297 . 1 1 48 48 ASP HB2 H 1 2.908 0.006 . 2 . . . . 27 ASP HB1 . 15012 1 298 . 1 1 48 48 ASP HB3 H 1 2.544 0.006 . 2 . . . . 27 ASP HB2 . 15012 1 299 . 1 1 48 48 ASP C C 13 174.441 0.16 . 1 . . . . 27 ASP C . 15012 1 300 . 1 1 48 48 ASP CA C 13 53.949 0.16 . 1 . . . . 27 ASP CA . 15012 1 301 . 1 1 48 48 ASP CB C 13 45.595 0.16 . 1 . . . . 27 ASP CB . 15012 1 302 . 1 1 48 48 ASP N N 15 123.213 0.24 . 1 . . . . 27 ASP N . 15012 1 303 . 1 1 49 49 GLU H H 1 9.547 0.006 . 1 . . . . 28 GLU HN . 15012 1 304 . 1 1 49 49 GLU HA H 1 5.743 0.006 . 1 . . . . 28 GLU HA . 15012 1 305 . 1 1 49 49 GLU HB2 H 1 2.507 0.006 . 2 . . . . 28 GLU HB1 . 15012 1 306 . 1 1 49 49 GLU HB3 H 1 2.050 0.006 . 2 . . . . 28 GLU HB2 . 15012 1 307 . 1 1 49 49 GLU HG2 H 1 2.194 0.006 . 2 . . . . 28 GLU HG1 . 15012 1 308 . 1 1 49 49 GLU HG3 H 1 2.028 0.006 . 2 . . . . 28 GLU HG2 . 15012 1 309 . 1 1 49 49 GLU C C 13 174.027 0.16 . 1 . . . . 28 GLU C . 15012 1 310 . 1 1 49 49 GLU CA C 13 55.221 0.16 . 1 . . . . 28 GLU CA . 15012 1 311 . 1 1 49 49 GLU CB C 13 35.520 0.16 . 1 . . . . 28 GLU CB . 15012 1 312 . 1 1 49 49 GLU CG C 13 39.426 0.16 . 1 . . . . 28 GLU CG . 15012 1 313 . 1 1 49 49 GLU N N 15 129.028 0.24 . 1 . . . . 28 GLU N . 15012 1 314 . 1 1 50 50 ALA H H 1 9.255 0.006 . 1 . . . . 29 ALA HN . 15012 1 315 . 1 1 50 50 ALA HA H 1 5.223 0.006 . 1 . . . . 29 ALA HA . 15012 1 316 . 1 1 50 50 ALA HB1 H 1 1.584 0.006 . 1 . . . . 29 ALA HB1 . 15012 1 317 . 1 1 50 50 ALA HB2 H 1 1.584 0.006 . 1 . . . . 29 ALA HB1 . 15012 1 318 . 1 1 50 50 ALA HB3 H 1 1.584 0.006 . 1 . . . . 29 ALA HB1 . 15012 1 319 . 1 1 50 50 ALA C C 13 177.186 0.16 . 1 . . . . 29 ALA C . 15012 1 320 . 1 1 50 50 ALA CA C 13 50.588 0.16 . 1 . . . . 29 ALA CA . 15012 1 321 . 1 1 50 50 ALA CB C 13 22.001 0.16 . 1 . . . . 29 ALA CB . 15012 1 322 . 1 1 50 50 ALA N N 15 129.948 0.24 . 1 . . . . 29 ALA N . 15012 1 323 . 1 1 51 51 ARG H H 1 8.213 0.006 . 1 . . . . 30 ARG HN . 15012 1 324 . 1 1 51 51 ARG HA H 1 5.158 0.006 . 1 . . . . 30 ARG HA . 15012 1 325 . 1 1 51 51 ARG HB2 H 1 1.825 0.006 . 1 . . . . 30 ARG HB1 . 15012 1 326 . 1 1 51 51 ARG HB3 H 1 1.825 0.006 . 1 . . . . 30 ARG HB2 . 15012 1 327 . 1 1 51 51 ARG HG2 H 1 1.816 0.006 . 2 . . . . 30 ARG HG1 . 15012 1 328 . 1 1 51 51 ARG HG3 H 1 1.770 0.006 . 2 . . . . 30 ARG HG2 . 15012 1 329 . 1 1 51 51 ARG HD2 H 1 3.284 0.006 . 1 . . . . 30 ARG HD1 . 15012 1 330 . 1 1 51 51 ARG HD3 H 1 3.284 0.006 . 1 . . . . 30 ARG HD2 . 15012 1 331 . 1 1 51 51 ARG C C 13 176.956 0.16 . 1 . . . . 30 ARG C . 15012 1 332 . 1 1 51 51 ARG CA C 13 54.101 0.16 . 1 . . . . 30 ARG CA . 15012 1 333 . 1 1 51 51 ARG CB C 13 32.082 0.16 . 1 . . . . 30 ARG CB . 15012 1 334 . 1 1 51 51 ARG CG C 13 28.301 0.16 . 1 . . . . 30 ARG CG . 15012 1 335 . 1 1 51 51 ARG CD C 13 43.908 0.16 . 1 . . . . 30 ARG CD . 15012 1 336 . 1 1 51 51 ARG N N 15 118.910 0.24 . 1 . . . . 30 ARG N . 15012 1 337 . 1 1 52 52 GLY H H 1 9.318 0.006 . 1 . . . . 31 GLY HN . 15012 1 338 . 1 1 52 52 GLY CA C 13 47.047 0.16 . 1 . . . . 31 GLY CA . 15012 1 339 . 1 1 52 52 GLY N N 15 115.677 0.24 . 1 . . . . 31 GLY N . 15012 1 340 . 1 1 53 53 ASN HA H 1 4.654 0.006 . 1 . . . . 32 ASN HA . 15012 1 341 . 1 1 53 53 ASN HB2 H 1 2.945 0.006 . 1 . . . . 32 ASN HB1 . 15012 1 342 . 1 1 53 53 ASN HB3 H 1 2.945 0.006 . 1 . . . . 32 ASN HB2 . 15012 1 343 . 1 1 53 53 ASN C C 13 174.579 0.16 . 1 . . . . 32 ASN C . 15012 1 344 . 1 1 53 53 ASN CA C 13 53.494 0.16 . 1 . . . . 32 ASN CA . 15012 1 345 . 1 1 53 53 ASN CB C 13 38.148 0.16 . 1 . . . . 32 ASN CB . 15012 1 346 . 1 1 54 54 ARG H H 1 8.156 0.006 . 1 . . . . 33 ARG HN . 15012 1 347 . 1 1 54 54 ARG HA H 1 4.475 0.006 . 1 . . . . 33 ARG HA . 15012 1 348 . 1 1 54 54 ARG HB2 H 1 2.028 0.006 . 2 . . . . 33 ARG HB1 . 15012 1 349 . 1 1 54 54 ARG HB3 H 1 1.938 0.006 . 2 . . . . 33 ARG HB2 . 15012 1 350 . 1 1 54 54 ARG HG2 H 1 1.666 0.006 . 2 . . . . 33 ARG HG1 . 15012 1 351 . 1 1 54 54 ARG HG3 H 1 1.545 0.006 . 2 . . . . 33 ARG HG2 . 15012 1 352 . 1 1 54 54 ARG HD2 H 1 3.240 0.006 . 1 . . . . 33 ARG HD1 . 15012 1 353 . 1 1 54 54 ARG HD3 H 1 3.240 0.006 . 1 . . . . 33 ARG HD2 . 15012 1 354 . 1 1 54 54 ARG C C 13 174.809 0.16 . 1 . . . . 33 ARG C . 15012 1 355 . 1 1 54 54 ARG CA C 13 55.419 0.16 . 1 . . . . 33 ARG CA . 15012 1 356 . 1 1 54 54 ARG CB C 13 30.051 0.16 . 1 . . . . 33 ARG CB . 15012 1 357 . 1 1 54 54 ARG CG C 13 27.138 0.16 . 1 . . . . 33 ARG CG . 15012 1 358 . 1 1 54 54 ARG CD C 13 43.588 0.16 . 1 . . . . 33 ARG CD . 15012 1 359 . 1 1 54 54 ARG N N 15 121.648 0.24 . 1 . . . . 33 ARG N . 15012 1 360 . 1 1 55 55 LYS H H 1 8.264 0.006 . 1 . . . . 34 LYS HN . 15012 1 361 . 1 1 55 55 LYS HA H 1 4.190 0.006 . 1 . . . . 34 LYS HA . 15012 1 362 . 1 1 55 55 LYS HB2 H 1 1.888 0.006 . 2 . . . . 34 LYS HB1 . 15012 1 363 . 1 1 55 55 LYS HB3 H 1 1.783 0.006 . 2 . . . . 34 LYS HB2 . 15012 1 364 . 1 1 55 55 LYS HG2 H 1 1.577 0.006 . 2 . . . . 34 LYS HG1 . 15012 1 365 . 1 1 55 55 LYS HG3 H 1 1.501 0.006 . 2 . . . . 34 LYS HG2 . 15012 1 366 . 1 1 55 55 LYS HD2 H 1 1.708 0.006 . 1 . . . . 34 LYS HD1 . 15012 1 367 . 1 1 55 55 LYS HD3 H 1 1.708 0.006 . 1 . . . . 34 LYS HD2 . 15012 1 368 . 1 1 55 55 LYS HE2 H 1 3.033 0.006 . 1 . . . . 34 LYS HE1 . 15012 1 369 . 1 1 55 55 LYS HE3 H 1 3.033 0.006 . 1 . . . . 34 LYS HE2 . 15012 1 370 . 1 1 55 55 LYS C C 13 176.987 0.16 . 1 . . . . 34 LYS C . 15012 1 371 . 1 1 55 55 LYS CA C 13 56.597 0.16 . 1 . . . . 34 LYS CA . 15012 1 372 . 1 1 55 55 LYS CB C 13 32.512 0.16 . 1 . . . . 34 LYS CB . 15012 1 373 . 1 1 55 55 LYS CG C 13 25.161 0.16 . 1 . . . . 34 LYS CG . 15012 1 374 . 1 1 55 55 LYS CD C 13 28.901 0.16 . 1 . . . . 34 LYS CD . 15012 1 375 . 1 1 55 55 LYS CE C 13 42.075 0.16 . 1 . . . . 34 LYS CE . 15012 1 376 . 1 1 55 55 LYS N N 15 125.920 0.24 . 1 . . . . 34 LYS N . 15012 1 377 . 1 1 56 56 SER H H 1 9.054 0.006 . 1 . . . . 35 SER HN . 15012 1 378 . 1 1 56 56 SER HA H 1 4.132 0.006 . 1 . . . . 35 SER HA . 15012 1 379 . 1 1 56 56 SER HB2 H 1 3.885 0.006 . 2 . . . . 35 SER HB1 . 15012 1 380 . 1 1 56 56 SER HB3 H 1 3.760 0.006 . 2 . . . . 35 SER HB2 . 15012 1 381 . 1 1 56 56 SER C C 13 174.319 0.16 . 1 . . . . 35 SER C . 15012 1 382 . 1 1 56 56 SER CA C 13 58.175 0.16 . 1 . . . . 35 SER CA . 15012 1 383 . 1 1 56 56 SER CB C 13 61.126 0.16 . 1 . . . . 35 SER CB . 15012 1 384 . 1 1 56 56 SER N N 15 116.652 0.24 . 1 . . . . 35 SER N . 15012 1 385 . 1 1 57 57 ALA H H 1 8.461 0.006 . 1 . . . . 36 ALA HN . 15012 1 386 . 1 1 57 57 ALA HA H 1 3.887 0.006 . 1 . . . . 36 ALA HA . 15012 1 387 . 1 1 57 57 ALA HB1 H 1 1.379 0.006 . 1 . . . . 36 ALA HB1 . 15012 1 388 . 1 1 57 57 ALA HB2 H 1 1.379 0.006 . 1 . . . . 36 ALA HB1 . 15012 1 389 . 1 1 57 57 ALA HB3 H 1 1.379 0.006 . 1 . . . . 36 ALA HB1 . 15012 1 390 . 1 1 57 57 ALA C C 13 177.539 0.16 . 1 . . . . 36 ALA C . 15012 1 391 . 1 1 57 57 ALA CA C 13 54.101 0.16 . 1 . . . . 36 ALA CA . 15012 1 392 . 1 1 57 57 ALA CB C 13 19.346 0.16 . 1 . . . . 36 ALA CB . 15012 1 393 . 1 1 57 57 ALA N N 15 124.435 0.24 . 1 . . . . 36 ALA N . 15012 1 394 . 1 1 58 58 TYR H H 1 8.135 0.006 . 1 . . . . 37 TYR HN . 15012 1 395 . 1 1 58 58 TYR HA H 1 4.955 0.006 . 1 . . . . 37 TYR HA . 15012 1 396 . 1 1 58 58 TYR HB2 H 1 3.833 0.006 . 2 . . . . 37 TYR HB1 . 15012 1 397 . 1 1 58 58 TYR HB3 H 1 2.563 0.006 . 2 . . . . 37 TYR HB2 . 15012 1 398 . 1 1 58 58 TYR HD1 H 1 7.332 0.006 . 3 . . . . 37 TYR HD1 . 15012 1 399 . 1 1 58 58 TYR HE1 H 1 7.230 0.006 . 3 . . . . 37 TYR HE1 . 15012 1 400 . 1 1 58 58 TYR C C 13 173.920 0.16 . 1 . . . . 37 TYR C . 15012 1 401 . 1 1 58 58 TYR CA C 13 57.665 0.16 . 1 . . . . 37 TYR CA . 15012 1 402 . 1 1 58 58 TYR CB C 13 41.557 0.16 . 1 . . . . 37 TYR CB . 15012 1 403 . 1 1 58 58 TYR N N 15 112.868 0.24 . 1 . . . . 37 TYR N . 15012 1 404 . 1 1 59 59 GLN H H 1 8.914 0.006 . 1 . . . . 38 GLN HN . 15012 1 405 . 1 1 59 59 GLN HA H 1 4.467 0.006 . 1 . . . . 38 GLN HA . 15012 1 406 . 1 1 59 59 GLN HB2 H 1 2.106 0.006 . 2 . . . . 38 GLN HB1 . 15012 1 407 . 1 1 59 59 GLN HB3 H 1 1.961 0.006 . 2 . . . . 38 GLN HB2 . 15012 1 408 . 1 1 59 59 GLN HG2 H 1 2.495 0.006 . 2 . . . . 38 GLN HG1 . 15012 1 409 . 1 1 59 59 GLN HG3 H 1 2.187 0.006 . 2 . . . . 38 GLN HG2 . 15012 1 410 . 1 1 59 59 GLN C C 13 173.169 0.16 . 1 . . . . 38 GLN C . 15012 1 411 . 1 1 59 59 GLN CA C 13 54.357 0.16 . 1 . . . . 38 GLN CA . 15012 1 412 . 1 1 59 59 GLN CB C 13 33.370 0.16 . 1 . . . . 38 GLN CB . 15012 1 413 . 1 1 59 59 GLN CG C 13 33.777 0.16 . 1 . . . . 38 GLN CG . 15012 1 414 . 1 1 59 59 GLN N N 15 118.945 0.24 . 1 . . . . 38 GLN N . 15012 1 415 . 1 1 60 60 GLY H H 1 6.386 0.006 . 1 . . . . 39 GLY HN . 15012 1 416 . 1 1 60 60 GLY HA2 H 1 4.151 0.006 . 1 . . . . 39 GLY HA1 . 15012 1 417 . 1 1 60 60 GLY HA3 H 1 4.151 0.006 . 1 . . . . 39 GLY HA2 . 15012 1 418 . 1 1 60 60 GLY C C 13 171.727 0.16 . 1 . . . . 39 GLY C . 15012 1 419 . 1 1 60 60 GLY CA C 13 46.668 0.16 . 1 . . . . 39 GLY CA . 15012 1 420 . 1 1 60 60 GLY N N 15 105.998 0.24 . 1 . . . . 39 GLY N . 15012 1 421 . 1 1 61 61 ARG H H 1 8.819 0.006 . 1 . . . . 40 ARG HN . 15012 1 422 . 1 1 61 61 ARG HA H 1 5.868 0.006 . 1 . . . . 40 ARG HA . 15012 1 423 . 1 1 61 61 ARG HB2 H 1 1.957 0.006 . 2 . . . . 40 ARG HB1 . 15012 1 424 . 1 1 61 61 ARG HB3 H 1 1.859 0.006 . 2 . . . . 40 ARG HB2 . 15012 1 425 . 1 1 61 61 ARG HG2 H 1 1.731 0.006 . 1 . . . . 40 ARG HG1 . 15012 1 426 . 1 1 61 61 ARG HG3 H 1 1.731 0.006 . 1 . . . . 40 ARG HG2 . 15012 1 427 . 1 1 61 61 ARG HD2 H 1 3.044 0.006 . 1 . . . . 40 ARG HD1 . 15012 1 428 . 1 1 61 61 ARG HD3 H 1 3.044 0.006 . 1 . . . . 40 ARG HD2 . 15012 1 429 . 1 1 61 61 ARG C C 13 174.610 0.16 . 1 . . . . 40 ARG C . 15012 1 430 . 1 1 61 61 ARG CA C 13 53.610 0.16 . 1 . . . . 40 ARG CA . 15012 1 431 . 1 1 61 61 ARG CB C 13 34.192 0.16 . 1 . . . . 40 ARG CB . 15012 1 432 . 1 1 61 61 ARG CG C 13 28.503 0.16 . 1 . . . . 40 ARG CG . 15012 1 433 . 1 1 61 61 ARG CD C 13 42.995 0.16 . 1 . . . . 40 ARG CD . 15012 1 434 . 1 1 61 61 ARG N N 15 120.435 0.24 . 1 . . . . 40 ARG N . 15012 1 435 . 1 1 62 62 TYR H H 1 9.082 0.006 . 1 . . . . 41 TYR HN . 15012 1 436 . 1 1 62 62 TYR HA H 1 6.090 0.006 . 1 . . . . 41 TYR HA . 15012 1 437 . 1 1 62 62 TYR HB2 H 1 2.526 0.006 . 2 . . . . 41 TYR HB1 . 15012 1 438 . 1 1 62 62 TYR HB3 H 1 2.438 0.006 . 2 . . . . 41 TYR HB2 . 15012 1 439 . 1 1 62 62 TYR HD1 H 1 6.640 0.006 . 3 . . . . 41 TYR HD1 . 15012 1 440 . 1 1 62 62 TYR C C 13 173.460 0.16 . 1 . . . . 41 TYR C . 15012 1 441 . 1 1 62 62 TYR CA C 13 55.768 0.16 . 1 . . . . 41 TYR CA . 15012 1 442 . 1 1 62 62 TYR CB C 13 41.786 0.16 . 1 . . . . 41 TYR CB . 15012 1 443 . 1 1 62 62 TYR N N 15 119.559 0.24 . 1 . . . . 41 TYR N . 15012 1 444 . 1 1 63 63 GLU H H 1 8.784 0.006 . 1 . . . . 42 GLU HN . 15012 1 445 . 1 1 63 63 GLU HA H 1 4.400 0.006 . 1 . . . . 42 GLU HA . 15012 1 446 . 1 1 63 63 GLU HB2 H 1 2.088 0.006 . 2 . . . . 42 GLU HB1 . 15012 1 447 . 1 1 63 63 GLU HB3 H 1 2.022 0.006 . 2 . . . . 42 GLU HB2 . 15012 1 448 . 1 1 63 63 GLU HG2 H 1 2.256 0.006 . 1 . . . . 42 GLU HG1 . 15012 1 449 . 1 1 63 63 GLU HG3 H 1 2.256 0.006 . 1 . . . . 42 GLU HG2 . 15012 1 450 . 1 1 63 63 GLU C C 13 174.533 0.16 . 1 . . . . 42 GLU C . 15012 1 451 . 1 1 63 63 GLU CA C 13 55.103 0.16 . 1 . . . . 42 GLU CA . 15012 1 452 . 1 1 63 63 GLU CB C 13 35.091 0.16 . 1 . . . . 42 GLU CB . 15012 1 453 . 1 1 63 63 GLU CG C 13 36.806 0.16 . 1 . . . . 42 GLU CG . 15012 1 454 . 1 1 63 63 GLU N N 15 119.090 0.24 . 1 . . . . 42 GLU N . 15012 1 455 . 1 1 64 64 VAL H H 1 8.965 0.006 . 1 . . . . 43 VAL HN . 15012 1 456 . 1 1 64 64 VAL HA H 1 4.767 0.006 . 1 . . . . 43 VAL HA . 15012 1 457 . 1 1 64 64 VAL HB H 1 1.615 0.006 . 1 . . . . 43 VAL HB . 15012 1 458 . 1 1 64 64 VAL HG11 H 1 0.799 0.006 . 2 . . . . 43 VAL HG11 . 15012 1 459 . 1 1 64 64 VAL HG12 H 1 0.799 0.006 . 2 . . . . 43 VAL HG11 . 15012 1 460 . 1 1 64 64 VAL HG13 H 1 0.799 0.006 . 2 . . . . 43 VAL HG11 . 15012 1 461 . 1 1 64 64 VAL HG21 H 1 0.396 0.006 . 2 . . . . 43 VAL HG21 . 15012 1 462 . 1 1 64 64 VAL HG22 H 1 0.396 0.006 . 2 . . . . 43 VAL HG21 . 15012 1 463 . 1 1 64 64 VAL HG23 H 1 0.396 0.006 . 2 . . . . 43 VAL HG21 . 15012 1 464 . 1 1 64 64 VAL C C 13 175.561 0.16 . 1 . . . . 43 VAL C . 15012 1 465 . 1 1 64 64 VAL CA C 13 61.122 0.16 . 1 . . . . 43 VAL CA . 15012 1 466 . 1 1 64 64 VAL CB C 13 33.875 0.16 . 1 . . . . 43 VAL CB . 15012 1 467 . 1 1 64 64 VAL CG1 C 13 21.828 0.16 . 1 . . . . 43 VAL CG1 . 15012 1 468 . 1 1 64 64 VAL CG2 C 13 20.818 0.16 . 1 . . . . 43 VAL CG2 . 15012 1 469 . 1 1 64 64 VAL N N 15 124.756 0.24 . 1 . . . . 43 VAL N . 15012 1 470 . 1 1 65 65 ARG H H 1 8.917 0.006 . 1 . . . . 44 ARG HN . 15012 1 471 . 1 1 65 65 ARG HA H 1 4.643 0.006 . 1 . . . . 44 ARG HA . 15012 1 472 . 1 1 65 65 ARG HB2 H 1 1.806 0.006 . 1 . . . . 44 ARG HB1 . 15012 1 473 . 1 1 65 65 ARG HB3 H 1 1.806 0.006 . 1 . . . . 44 ARG HB2 . 15012 1 474 . 1 1 65 65 ARG HG2 H 1 1.648 0.006 . 2 . . . . 44 ARG HG1 . 15012 1 475 . 1 1 65 65 ARG HG3 H 1 1.542 0.006 . 2 . . . . 44 ARG HG2 . 15012 1 476 . 1 1 65 65 ARG HD2 H 1 3.238 0.006 . 2 . . . . 44 ARG HD1 . 15012 1 477 . 1 1 65 65 ARG HD3 H 1 3.199 0.006 . 2 . . . . 44 ARG HD2 . 15012 1 478 . 1 1 65 65 ARG C C 13 172.785 0.16 . 1 . . . . 44 ARG C . 15012 1 479 . 1 1 65 65 ARG CA C 13 54.991 0.16 . 1 . . . . 44 ARG CA . 15012 1 480 . 1 1 65 65 ARG CB C 13 31.530 0.16 . 1 . . . . 44 ARG CB . 15012 1 481 . 1 1 65 65 ARG CG C 13 27.183 0.16 . 1 . . . . 44 ARG CG . 15012 1 482 . 1 1 65 65 ARG CD C 13 43.597 0.16 . 1 . . . . 44 ARG CD . 15012 1 483 . 1 1 65 65 ARG N N 15 129.264 0.24 . 1 . . . . 44 ARG N . 15012 1 484 . 1 1 66 66 GLY HA2 H 1 4.037 0.006 . 2 . . . . 45 GLY HA1 . 15012 1 485 . 1 1 66 66 GLY HA3 H 1 3.693 0.006 . 2 . . . . 45 GLY HA2 . 15012 1 486 . 1 1 66 66 GLY C C 13 172.785 0.16 . 1 . . . . 45 GLY C . 15012 1 487 . 1 1 66 66 GLY CA C 13 47.601 0.16 . 1 . . . . 45 GLY CA . 15012 1 488 . 1 1 67 67 ALA H H 1 8.866 0.006 . 1 . . . . 46 ALA HN . 15012 1 489 . 1 1 67 67 ALA HA H 1 4.756 0.006 . 1 . . . . 46 ALA HA . 15012 1 490 . 1 1 67 67 ALA HB1 H 1 1.663 0.006 . 1 . . . . 46 ALA HB1 . 15012 1 491 . 1 1 67 67 ALA HB2 H 1 1.663 0.006 . 1 . . . . 46 ALA HB1 . 15012 1 492 . 1 1 67 67 ALA HB3 H 1 1.663 0.006 . 1 . . . . 46 ALA HB1 . 15012 1 493 . 1 1 67 67 ALA C C 13 174.840 0.16 . 1 . . . . 46 ALA C . 15012 1 494 . 1 1 67 67 ALA CA C 13 51.320 0.16 . 1 . . . . 46 ALA CA . 15012 1 495 . 1 1 67 67 ALA CB C 13 19.669 0.16 . 1 . . . . 46 ALA CB . 15012 1 496 . 1 1 67 67 ALA N N 15 130.435 0.24 . 1 . . . . 46 ALA N . 15012 1 497 . 1 1 68 68 HIS H H 1 8.342 0.006 . 1 . . . . 47 HIS HN . 15012 1 498 . 1 1 68 68 HIS HA H 1 5.138 0.006 . 1 . . . . 47 HIS HA . 15012 1 499 . 1 1 68 68 HIS HB2 H 1 3.462 0.006 . 2 . . . . 47 HIS HB1 . 15012 1 500 . 1 1 68 68 HIS HB3 H 1 3.071 0.006 . 2 . . . . 47 HIS HB2 . 15012 1 501 . 1 1 68 68 HIS HD2 H 1 7.130 0.006 . 3 . . . . 47 HIS HD2 . 15012 1 502 . 1 1 68 68 HIS C C 13 172.356 0.16 . 1 . . . . 47 HIS C . 15012 1 503 . 1 1 68 68 HIS CA C 13 55.006 0.16 . 1 . . . . 47 HIS CA . 15012 1 504 . 1 1 68 68 HIS CB C 13 31.281 0.16 . 1 . . . . 47 HIS CB . 15012 1 505 . 1 1 68 68 HIS N N 15 120.192 0.24 . 1 . . . . 47 HIS N . 15012 1 506 . 1 1 69 69 ILE H H 1 7.811 0.006 . 1 . . . . 48 ILE HN . 15012 1 507 . 1 1 69 69 ILE HA H 1 5.059 0.006 . 1 . . . . 48 ILE HA . 15012 1 508 . 1 1 69 69 ILE HB H 1 1.042 0.006 . 1 . . . . 48 ILE HB . 15012 1 509 . 1 1 69 69 ILE HG12 H 1 0.906 0.006 . 1 . . . . 48 ILE HG11 . 15012 1 510 . 1 1 69 69 ILE HG13 H 1 -0.710 0.006 . 1 . . . . 48 ILE HG12 . 15012 1 511 . 1 1 69 69 ILE HG21 H 1 -0.135 0.006 . 1 . . . . 48 ILE HG21 . 15012 1 512 . 1 1 69 69 ILE HG22 H 1 -0.135 0.006 . 1 . . . . 48 ILE HG21 . 15012 1 513 . 1 1 69 69 ILE HG23 H 1 -0.135 0.006 . 1 . . . . 48 ILE HG21 . 15012 1 514 . 1 1 69 69 ILE HD11 H 1 -0.174 0.006 . 1 . . . . 48 ILE HD11 . 15012 1 515 . 1 1 69 69 ILE HD12 H 1 -0.174 0.006 . 1 . . . . 48 ILE HD11 . 15012 1 516 . 1 1 69 69 ILE HD13 H 1 -0.174 0.006 . 1 . . . . 48 ILE HD11 . 15012 1 517 . 1 1 69 69 ILE C C 13 171.482 0.16 . 1 . . . . 48 ILE C . 15012 1 518 . 1 1 69 69 ILE CA C 13 57.359 0.16 . 1 . . . . 48 ILE CA . 15012 1 519 . 1 1 69 69 ILE CB C 13 41.979 0.16 . 1 . . . . 48 ILE CB . 15012 1 520 . 1 1 69 69 ILE CG1 C 13 27.941 0.16 . 2 . . . . 48 ILE CG1 . 15012 1 521 . 1 1 69 69 ILE CG2 C 13 15.949 0.16 . 1 . . . . 48 ILE CG2 . 15012 1 522 . 1 1 69 69 ILE CD1 C 13 13.048 0.16 . 1 . . . . 48 ILE CD1 . 15012 1 523 . 1 1 69 69 ILE N N 15 125.460 0.24 . 1 . . . . 48 ILE N . 15012 1 524 . 1 1 70 70 ASN H H 1 8.260 0.006 . 1 . . . . 49 ASN HN . 15012 1 525 . 1 1 70 70 ASN HA H 1 4.797 0.006 . 1 . . . . 49 ASN HA . 15012 1 526 . 1 1 70 70 ASN HB2 H 1 2.128 0.006 . 2 . . . . 49 ASN HB1 . 15012 1 527 . 1 1 70 70 ASN HB3 H 1 1.992 0.006 . 2 . . . . 49 ASN HB2 . 15012 1 528 . 1 1 70 70 ASN C C 13 172.325 0.16 . 1 . . . . 49 ASN C . 15012 1 529 . 1 1 70 70 ASN CA C 13 52.461 0.16 . 1 . . . . 49 ASN CA . 15012 1 530 . 1 1 70 70 ASN CB C 13 43.334 0.16 . 1 . . . . 49 ASN CB . 15012 1 531 . 1 1 70 70 ASN N N 15 122.965 0.24 . 1 . . . . 49 ASN N . 15012 1 532 . 1 1 71 71 TYR H H 1 8.362 0.006 . 1 . . . . 50 TYR HN . 15012 1 533 . 1 1 71 71 TYR HA H 1 4.957 0.006 . 1 . . . . 50 TYR HA . 15012 1 534 . 1 1 71 71 TYR HB2 H 1 2.645 0.006 . 2 . . . . 50 TYR HB1 . 15012 1 535 . 1 1 71 71 TYR HB3 H 1 2.204 0.006 . 2 . . . . 50 TYR HB2 . 15012 1 536 . 1 1 71 71 TYR HD1 H 1 6.645 0.006 . 3 . . . . 50 TYR HD1 . 15012 1 537 . 1 1 71 71 TYR C C 13 176.527 0.16 . 1 . . . . 50 TYR C . 15012 1 538 . 1 1 71 71 TYR CA C 13 57.084 0.16 . 1 . . . . 50 TYR CA . 15012 1 539 . 1 1 71 71 TYR CB C 13 40.664 0.16 . 1 . . . . 50 TYR CB . 15012 1 540 . 1 1 71 71 TYR N N 15 116.840 0.24 . 1 . . . . 50 TYR N . 15012 1 541 . 1 1 72 72 TRP H H 1 9.792 0.006 . 1 . . . . 51 TRP HN . 15012 1 542 . 1 1 72 72 TRP HA H 1 4.938 0.006 . 1 . . . . 51 TRP HA . 15012 1 543 . 1 1 72 72 TRP HB2 H 1 3.286 0.006 . 2 . . . . 51 TRP HB1 . 15012 1 544 . 1 1 72 72 TRP HB3 H 1 3.237 0.006 . 2 . . . . 51 TRP HB2 . 15012 1 545 . 1 1 72 72 TRP HD1 H 1 7.190 0.006 . 1 . . . . 51 TRP HD1 . 15012 1 546 . 1 1 72 72 TRP HE1 H 1 10.050 0.006 . 3 . . . . 51 TRP HE1 . 15012 1 547 . 1 1 72 72 TRP C C 13 175.714 0.16 . 1 . . . . 51 TRP C . 15012 1 548 . 1 1 72 72 TRP CA C 13 58.164 0.16 . 1 . . . . 51 TRP CA . 15012 1 549 . 1 1 72 72 TRP CB C 13 30.395 0.16 . 1 . . . . 51 TRP CB . 15012 1 550 . 1 1 72 72 TRP N N 15 123.996 0.24 . 1 . . . . 51 TRP N . 15012 1 551 . 1 1 72 72 TRP NE1 N 15 128.363 0.24 . 1 . . . . 51 TRP NE1 . 15012 1 552 . 1 1 73 73 ASP H H 1 8.777 0.006 . 1 . . . . 52 ASP HN . 15012 1 553 . 1 1 73 73 ASP HA H 1 4.918 0.006 . 1 . . . . 52 ASP HA . 15012 1 554 . 1 1 73 73 ASP HB2 H 1 1.824 0.006 . 2 . . . . 52 ASP HB1 . 15012 1 555 . 1 1 73 73 ASP HB3 H 1 1.761 0.006 . 2 . . . . 52 ASP HB2 . 15012 1 556 . 1 1 73 73 ASP C C 13 178.766 0.16 . 1 . . . . 52 ASP C . 15012 1 557 . 1 1 73 73 ASP CA C 13 55.526 0.16 . 1 . . . . 52 ASP CA . 15012 1 558 . 1 1 73 73 ASP CB C 13 44.018 0.16 . 1 . . . . 52 ASP CB . 15012 1 559 . 1 1 73 73 ASP N N 15 128.180 0.24 . 1 . . . . 52 ASP N . 15012 1 560 . 1 1 74 74 ASP H H 1 9.831 0.006 . 1 . . . . 53 ASP HN . 15012 1 561 . 1 1 74 74 ASP HA H 1 4.576 0.006 . 1 . . . . 53 ASP HA . 15012 1 562 . 1 1 74 74 ASP HB2 H 1 2.810 0.006 . 2 . . . . 53 ASP HB1 . 15012 1 563 . 1 1 74 74 ASP HB3 H 1 2.758 0.006 . 2 . . . . 53 ASP HB2 . 15012 1 564 . 1 1 74 74 ASP C C 13 178.382 0.16 . 1 . . . . 53 ASP C . 15012 1 565 . 1 1 74 74 ASP CA C 13 57.736 0.16 . 1 . . . . 53 ASP CA . 15012 1 566 . 1 1 74 74 ASP CB C 13 40.064 0.16 . 1 . . . . 53 ASP CB . 15012 1 567 . 1 1 74 74 ASP N N 15 128.329 0.24 . 1 . . . . 53 ASP N . 15012 1 568 . 1 1 75 75 THR H H 1 9.773 0.006 . 1 . . . . 54 THR HN . 15012 1 569 . 1 1 75 75 THR HA H 1 4.509 0.006 . 1 . . . . 54 THR HA . 15012 1 570 . 1 1 75 75 THR HB H 1 4.623 0.006 . 1 . . . . 54 THR HB . 15012 1 571 . 1 1 75 75 THR HG21 H 1 1.513 0.006 . 1 . . . . 54 THR HG21 . 15012 1 572 . 1 1 75 75 THR HG22 H 1 1.513 0.006 . 1 . . . . 54 THR HG21 . 15012 1 573 . 1 1 75 75 THR HG23 H 1 1.513 0.006 . 1 . . . . 54 THR HG21 . 15012 1 574 . 1 1 75 75 THR C C 13 176.726 0.16 . 1 . . . . 54 THR C . 15012 1 575 . 1 1 75 75 THR CA C 13 63.324 0.16 . 1 . . . . 54 THR CA . 15012 1 576 . 1 1 75 75 THR CB C 13 70.425 0.16 . 1 . . . . 54 THR CB . 15012 1 577 . 1 1 75 75 THR CG2 C 13 21.823 0.16 . 1 . . . . 54 THR CG2 . 15012 1 578 . 1 1 75 75 THR N N 15 110.694 0.24 . 1 . . . . 54 THR N . 15012 1 579 . 1 1 76 76 GLY H H 1 8.244 0.006 . 1 . . . . 55 GLY HN . 15012 1 580 . 1 1 76 76 GLY HA2 H 1 4.597 0.006 . 2 . . . . 55 GLY HA1 . 15012 1 581 . 1 1 76 76 GLY HA3 H 1 3.828 0.006 . 2 . . . . 55 GLY HA2 . 15012 1 582 . 1 1 76 76 GLY C C 13 174.135 0.16 . 1 . . . . 55 GLY C . 15012 1 583 . 1 1 76 76 GLY CA C 13 45.830 0.16 . 1 . . . . 55 GLY CA . 15012 1 584 . 1 1 76 76 GLY N N 15 108.623 0.24 . 1 . . . . 55 GLY N . 15012 1 585 . 1 1 77 77 PHE H H 1 6.823 0.006 . 1 . . . . 56 PHE HN . 15012 1 586 . 1 1 77 77 PHE HA H 1 5.049 0.006 . 1 . . . . 56 PHE HA . 15012 1 587 . 1 1 77 77 PHE HB2 H 1 3.290 0.006 . 2 . . . . 56 PHE HB1 . 15012 1 588 . 1 1 77 77 PHE HB3 H 1 3.041 0.006 . 2 . . . . 56 PHE HB2 . 15012 1 589 . 1 1 77 77 PHE HD1 H 1 7.127 0.006 . 3 . . . . 56 PHE HD1 . 15012 1 590 . 1 1 77 77 PHE HE1 H 1 7.169 0.006 . 3 . . . . 56 PHE HE1 . 15012 1 591 . 1 1 77 77 PHE C C 13 173.905 0.16 . 1 . . . . 56 PHE C . 15012 1 592 . 1 1 77 77 PHE CA C 13 56.708 0.16 . 1 . . . . 56 PHE CA . 15012 1 593 . 1 1 77 77 PHE CB C 13 40.078 0.16 . 1 . . . . 56 PHE CB . 15012 1 594 . 1 1 77 77 PHE N N 15 116.994 0.24 . 1 . . . . 56 PHE N . 15012 1 595 . 1 1 78 78 THR H H 1 8.332 0.006 . 1 . . . . 57 THR HN . 15012 1 596 . 1 1 78 78 THR HA H 1 5.104 0.006 . 1 . . . . 57 THR HA . 15012 1 597 . 1 1 78 78 THR HB H 1 4.146 0.006 . 1 . . . . 57 THR HB . 15012 1 598 . 1 1 78 78 THR HG21 H 1 1.141 0.006 . 1 . . . . 57 THR HG21 . 15012 1 599 . 1 1 78 78 THR HG22 H 1 1.141 0.006 . 1 . . . . 57 THR HG21 . 15012 1 600 . 1 1 78 78 THR HG23 H 1 1.141 0.006 . 1 . . . . 57 THR HG21 . 15012 1 601 . 1 1 78 78 THR C C 13 173.138 0.16 . 1 . . . . 57 THR C . 15012 1 602 . 1 1 78 78 THR CA C 13 59.198 0.16 . 1 . . . . 57 THR CA . 15012 1 603 . 1 1 78 78 THR CB C 13 71.584 0.16 . 1 . . . . 57 THR CB . 15012 1 604 . 1 1 78 78 THR CG2 C 13 21.799 0.16 . 1 . . . . 57 THR CG2 . 15012 1 605 . 1 1 78 78 THR N N 15 112.743 0.24 . 1 . . . . 57 THR N . 15012 1 606 . 1 1 79 79 ALA H H 1 8.278 0.006 . 1 . . . . 58 ALA HN . 15012 1 607 . 1 1 79 79 ALA HA H 1 4.671 0.006 . 1 . . . . 58 ALA HA . 15012 1 608 . 1 1 79 79 ALA HB1 H 1 1.350 0.006 . 1 . . . . 58 ALA HB1 . 15012 1 609 . 1 1 79 79 ALA HB2 H 1 1.350 0.006 . 1 . . . . 58 ALA HB1 . 15012 1 610 . 1 1 79 79 ALA HB3 H 1 1.350 0.006 . 1 . . . . 58 ALA HB1 . 15012 1 611 . 1 1 79 79 ALA C C 13 174.871 0.16 . 1 . . . . 58 ALA C . 15012 1 612 . 1 1 79 79 ALA CA C 13 51.391 0.16 . 1 . . . . 58 ALA CA . 15012 1 613 . 1 1 79 79 ALA CB C 13 22.893 0.16 . 1 . . . . 58 ALA CB . 15012 1 614 . 1 1 79 79 ALA N N 15 121.530 0.24 . 1 . . . . 58 ALA N . 15012 1 615 . 1 1 80 80 ASP H H 1 8.547 0.006 . 1 . . . . 59 ASP HN . 15012 1 616 . 1 1 80 80 ASP HA H 1 5.342 0.006 . 1 . . . . 59 ASP HA . 15012 1 617 . 1 1 80 80 ASP HB2 H 1 2.843 0.006 . 2 . . . . 59 ASP HB1 . 15012 1 618 . 1 1 80 80 ASP HB3 H 1 2.776 0.006 . 2 . . . . 59 ASP HB2 . 15012 1 619 . 1 1 80 80 ASP C C 13 175.791 0.16 . 1 . . . . 59 ASP C . 15012 1 620 . 1 1 80 80 ASP CA C 13 53.120 0.16 . 1 . . . . 59 ASP CA . 15012 1 621 . 1 1 80 80 ASP CB C 13 44.502 0.16 . 1 . . . . 59 ASP CB . 15012 1 622 . 1 1 80 80 ASP N N 15 118.219 0.24 . 1 . . . . 59 ASP N . 15012 1 623 . 1 1 81 81 GLY H H 1 8.400 0.006 . 1 . . . . 60 GLY HN . 15012 1 624 . 1 1 81 81 GLY HA2 H 1 4.570 0.006 . 2 . . . . 60 GLY HA1 . 15012 1 625 . 1 1 81 81 GLY HA3 H 1 3.504 0.006 . 2 . . . . 60 GLY HA2 . 15012 1 626 . 1 1 81 81 GLY C C 13 170.792 0.16 . 1 . . . . 60 GLY C . 15012 1 627 . 1 1 81 81 GLY CA C 13 45.553 0.16 . 1 . . . . 60 GLY CA . 15012 1 628 . 1 1 81 81 GLY N N 15 107.879 0.24 . 1 . . . . 60 GLY N . 15012 1 629 . 1 1 82 82 ASP H H 1 8.357 0.006 . 1 . . . . 61 ASP HN . 15012 1 630 . 1 1 82 82 ASP HA H 1 5.371 0.006 . 1 . . . . 61 ASP HA . 15012 1 631 . 1 1 82 82 ASP HB2 H 1 2.386 0.006 . 2 . . . . 61 ASP HB1 . 15012 1 632 . 1 1 82 82 ASP HB3 H 1 2.269 0.006 . 2 . . . . 61 ASP HB2 . 15012 1 633 . 1 1 82 82 ASP C C 13 173.951 0.16 . 1 . . . . 61 ASP C . 15012 1 634 . 1 1 82 82 ASP CA C 13 54.049 0.16 . 1 . . . . 61 ASP CA . 15012 1 635 . 1 1 82 82 ASP CB C 13 45.744 0.16 . 1 . . . . 61 ASP CB . 15012 1 636 . 1 1 82 82 ASP N N 15 116.408 0.24 . 1 . . . . 61 ASP N . 15012 1 637 . 1 1 83 83 PHE H H 1 9.357 0.006 . 1 . . . . 62 PHE HN . 15012 1 638 . 1 1 83 83 PHE HA H 1 4.816 0.006 . 1 . . . . 62 PHE HA . 15012 1 639 . 1 1 83 83 PHE HB2 H 1 2.960 0.006 . 2 . . . . 62 PHE HB1 . 15012 1 640 . 1 1 83 83 PHE HB3 H 1 2.461 0.006 . 2 . . . . 62 PHE HB2 . 15012 1 641 . 1 1 83 83 PHE HD1 H 1 6.140 0.006 . 3 . . . . 62 PHE HD1 . 15012 1 642 . 1 1 83 83 PHE HE1 H 1 6.641 0.006 . 3 . . . . 62 PHE HE1 . 15012 1 643 . 1 1 83 83 PHE C C 13 177.140 0.16 . 1 . . . . 62 PHE C . 15012 1 644 . 1 1 83 83 PHE CA C 13 58.436 0.16 . 1 . . . . 62 PHE CA . 15012 1 645 . 1 1 83 83 PHE CB C 13 37.996 0.16 . 1 . . . . 62 PHE CB . 15012 1 646 . 1 1 83 83 PHE N N 15 123.564 0.24 . 1 . . . . 62 PHE N . 15012 1 647 . 1 1 84 84 VAL H H 1 7.945 0.006 . 1 . . . . 63 VAL HN . 15012 1 648 . 1 1 84 84 VAL HA H 1 4.112 0.006 . 1 . . . . 63 VAL HA . 15012 1 649 . 1 1 84 84 VAL HB H 1 2.080 0.006 . 1 . . . . 63 VAL HB . 15012 1 650 . 1 1 84 84 VAL HG11 H 1 0.569 0.006 . 2 . . . . 63 VAL HG11 . 15012 1 651 . 1 1 84 84 VAL HG12 H 1 0.569 0.006 . 2 . . . . 63 VAL HG11 . 15012 1 652 . 1 1 84 84 VAL HG13 H 1 0.569 0.006 . 2 . . . . 63 VAL HG11 . 15012 1 653 . 1 1 84 84 VAL HG21 H 1 0.490 0.006 . 2 . . . . 63 VAL HG21 . 15012 1 654 . 1 1 84 84 VAL HG22 H 1 0.490 0.006 . 2 . . . . 63 VAL HG21 . 15012 1 655 . 1 1 84 84 VAL HG23 H 1 0.490 0.006 . 2 . . . . 63 VAL HG21 . 15012 1 656 . 1 1 84 84 VAL C C 13 175.653 0.16 . 1 . . . . 63 VAL C . 15012 1 657 . 1 1 84 84 VAL CA C 13 62.401 0.16 . 1 . . . . 63 VAL CA . 15012 1 658 . 1 1 84 84 VAL CB C 13 31.201 0.16 . 1 . . . . 63 VAL CB . 15012 1 659 . 1 1 84 84 VAL CG1 C 13 20.720 0.16 . 1 . . . . 63 VAL CG1 . 15012 1 660 . 1 1 84 84 VAL CG2 C 13 18.597 0.16 . 1 . . . . 63 VAL CG2 . 15012 1 661 . 1 1 84 84 VAL N N 15 121.955 0.24 . 1 . . . . 63 VAL N . 15012 1 662 . 1 1 85 85 SER H H 1 8.655 0.006 . 1 . . . . 64 SER HN . 15012 1 663 . 1 1 85 85 SER HA H 1 4.588 0.006 . 1 . . . . 64 SER HA . 15012 1 664 . 1 1 85 85 SER HB2 H 1 4.343 0.006 . 2 . . . . 64 SER HB1 . 15012 1 665 . 1 1 85 85 SER HB3 H 1 4.159 0.006 . 2 . . . . 64 SER HB2 . 15012 1 666 . 1 1 85 85 SER CA C 13 57.023 0.16 . 1 . . . . 64 SER CA . 15012 1 667 . 1 1 85 85 SER CB C 13 64.897 0.16 . 1 . . . . 64 SER CB . 15012 1 668 . 1 1 85 85 SER N N 15 115.830 0.24 . 1 . . . . 64 SER N . 15012 1 669 . 1 1 86 86 ALA HA H 1 4.420 0.006 . 1 . . . . 65 ALA HA . 15012 1 670 . 1 1 86 86 ALA HB1 H 1 1.480 0.006 . 1 . . . . 65 ALA HB1 . 15012 1 671 . 1 1 86 86 ALA HB2 H 1 1.480 0.006 . 1 . . . . 65 ALA HB1 . 15012 1 672 . 1 1 86 86 ALA HB3 H 1 1.480 0.006 . 1 . . . . 65 ALA HB1 . 15012 1 673 . 1 1 86 86 ALA C C 13 177.447 0.16 . 1 . . . . 65 ALA C . 15012 1 674 . 1 1 86 86 ALA CA C 13 55.103 0.16 . 1 . . . . 65 ALA CA . 15012 1 675 . 1 1 86 86 ALA CB C 13 19.051 0.16 . 1 . . . . 65 ALA CB . 15012 1 676 . 1 1 87 87 ASN H H 1 8.277 0.006 . 1 . . . . 66 ASN HN . 15012 1 677 . 1 1 87 87 ASN HA H 1 5.397 0.006 . 1 . . . . 66 ASN HA . 15012 1 678 . 1 1 87 87 ASN HB2 H 1 3.377 0.006 . 2 . . . . 66 ASN HB1 . 15012 1 679 . 1 1 87 87 ASN HB3 H 1 2.784 0.006 . 2 . . . . 66 ASN HB2 . 15012 1 680 . 1 1 87 87 ASN C C 13 174.288 0.16 . 1 . . . . 66 ASN C . 15012 1 681 . 1 1 87 87 ASN CA C 13 52.732 0.16 . 1 . . . . 66 ASN CA . 15012 1 682 . 1 1 87 87 ASN CB C 13 41.743 0.16 . 1 . . . . 66 ASN CB . 15012 1 683 . 1 1 87 87 ASN N N 15 110.036 0.24 . 1 . . . . 66 ASN N . 15012 1 684 . 1 1 88 88 GLU H H 1 7.770 0.006 . 1 . . . . 67 GLU HN . 15012 1 685 . 1 1 88 88 GLU HA H 1 5.557 0.006 . 1 . . . . 67 GLU HA . 15012 1 686 . 1 1 88 88 GLU HB2 H 1 2.008 0.006 . 1 . . . . 67 GLU HB1 . 15012 1 687 . 1 1 88 88 GLU HB3 H 1 2.008 0.006 . 1 . . . . 67 GLU HB2 . 15012 1 688 . 1 1 88 88 GLU HG2 H 1 2.160 0.006 . 2 . . . . 67 GLU HG1 . 15012 1 689 . 1 1 88 88 GLU HG3 H 1 1.932 0.006 . 2 . . . . 67 GLU HG2 . 15012 1 690 . 1 1 88 88 GLU C C 13 172.156 0.16 . 1 . . . . 67 GLU C . 15012 1 691 . 1 1 88 88 GLU CA C 13 56.786 0.16 . 1 . . . . 67 GLU CA . 15012 1 692 . 1 1 88 88 GLU CB C 13 33.897 0.16 . 1 . . . . 67 GLU CB . 15012 1 693 . 1 1 88 88 GLU CG C 13 36.860 0.16 . 1 . . . . 67 GLU CG . 15012 1 694 . 1 1 88 88 GLU N N 15 123.717 0.24 . 1 . . . . 67 GLU N . 15012 1 695 . 1 1 89 89 LEU H H 1 9.391 0.006 . 1 . . . . 68 LEU HN . 15012 1 696 . 1 1 89 89 LEU HA H 1 4.506 0.006 . 1 . . . . 68 LEU HA . 15012 1 697 . 1 1 89 89 LEU HB2 H 1 1.399 0.006 . 2 . . . . 68 LEU HB1 . 15012 1 698 . 1 1 89 89 LEU HB3 H 1 0.830 0.006 . 2 . . . . 68 LEU HB2 . 15012 1 699 . 1 1 89 89 LEU HG H 1 0.647 0.006 . 1 . . . . 68 LEU HG . 15012 1 700 . 1 1 89 89 LEU HD11 H 1 -0.409 0.006 . 2 . . . . 68 LEU HD11 . 15012 1 701 . 1 1 89 89 LEU HD12 H 1 -0.409 0.006 . 2 . . . . 68 LEU HD11 . 15012 1 702 . 1 1 89 89 LEU HD13 H 1 -0.409 0.006 . 2 . . . . 68 LEU HD11 . 15012 1 703 . 1 1 89 89 LEU HD21 H 1 -0.868 0.006 . 2 . . . . 68 LEU HD21 . 15012 1 704 . 1 1 89 89 LEU HD22 H 1 -0.868 0.006 . 2 . . . . 68 LEU HD21 . 15012 1 705 . 1 1 89 89 LEU HD23 H 1 -0.868 0.006 . 2 . . . . 68 LEU HD21 . 15012 1 706 . 1 1 89 89 LEU C C 13 174.518 0.16 . 1 . . . . 68 LEU C . 15012 1 707 . 1 1 89 89 LEU CA C 13 53.376 0.16 . 1 . . . . 68 LEU CA . 15012 1 708 . 1 1 89 89 LEU CB C 13 45.449 0.16 . 1 . . . . 68 LEU CB . 15012 1 709 . 1 1 89 89 LEU CG C 13 27.358 0.16 . 1 . . . . 68 LEU CG . 15012 1 710 . 1 1 89 89 LEU CD1 C 13 22.709 0.16 . 1 . . . . 68 LEU CD1 . 15012 1 711 . 1 1 89 89 LEU CD2 C 13 19.221 0.16 . 1 . . . . 68 LEU CD2 . 15012 1 712 . 1 1 89 89 LEU N N 15 130.010 0.24 . 1 . . . . 68 LEU N . 15012 1 713 . 1 1 90 90 HIS H H 1 9.162 0.006 . 1 . . . . 69 HIS HN . 15012 1 714 . 1 1 90 90 HIS HA H 1 5.580 0.006 . 1 . . . . 69 HIS HA . 15012 1 715 . 1 1 90 90 HIS HB2 H 1 3.168 0.006 . 2 . . . . 69 HIS HB1 . 15012 1 716 . 1 1 90 90 HIS HB3 H 1 3.038 0.006 . 2 . . . . 69 HIS HB2 . 15012 1 717 . 1 1 90 90 HIS HD2 H 1 6.904 0.006 . 3 . . . . 69 HIS HD2 . 15012 1 718 . 1 1 90 90 HIS C C 13 174.303 0.16 . 1 . . . . 69 HIS C . 15012 1 719 . 1 1 90 90 HIS CA C 13 53.722 0.16 . 1 . . . . 69 HIS CA . 15012 1 720 . 1 1 90 90 HIS CB C 13 31.449 0.16 . 1 . . . . 69 HIS CB . 15012 1 721 . 1 1 90 90 HIS N N 15 127.335 0.24 . 1 . . . . 69 HIS N . 15012 1 722 . 1 1 91 91 HIS H H 1 8.703 0.006 . 1 . . . . 70 HIS HN . 15012 1 723 . 1 1 91 91 HIS HA H 1 4.952 0.006 . 1 . . . . 70 HIS HA . 15012 1 724 . 1 1 91 91 HIS HB2 H 1 2.755 0.006 . 2 . . . . 70 HIS HB1 . 15012 1 725 . 1 1 91 91 HIS HB3 H 1 2.499 0.006 . 2 . . . . 70 HIS HB2 . 15012 1 726 . 1 1 91 91 HIS HD2 H 1 7.177 0.006 . 3 . . . . 70 HIS HD2 . 15012 1 727 . 1 1 91 91 HIS CA C 13 55.359 0.16 . 1 . . . . 70 HIS CA . 15012 1 728 . 1 1 91 91 HIS CB C 13 31.367 0.16 . 1 . . . . 70 HIS CB . 15012 1 729 . 1 1 91 91 HIS N N 15 125.779 0.24 . 1 . . . . 70 HIS N . 15012 1 730 . 1 1 93 93 GLY HA2 H 1 4.038 0.006 . 2 . . . . 72 GLY HA1 . 15012 1 731 . 1 1 93 93 GLY HA3 H 1 3.590 0.006 . 2 . . . . 72 GLY HA2 . 15012 1 732 . 1 1 93 93 GLY C C 13 173.736 0.16 . 1 . . . . 72 GLY C . 15012 1 733 . 1 1 93 93 GLY CA C 13 44.986 0.16 . 1 . . . . 72 GLY CA . 15012 1 734 . 1 1 94 94 MET H H 1 7.785 0.006 . 1 . . . . 73 MET HN . 15012 1 735 . 1 1 94 94 MET HA H 1 4.646 0.006 . 1 . . . . 73 MET HA . 15012 1 736 . 1 1 94 94 MET HB2 H 1 2.088 0.006 . 2 . . . . 73 MET HB1 . 15012 1 737 . 1 1 94 94 MET HB3 H 1 1.586 0.006 . 2 . . . . 73 MET HB2 . 15012 1 738 . 1 1 94 94 MET HG2 H 1 2.350 0.006 . 2 . . . . 73 MET HG1 . 15012 1 739 . 1 1 94 94 MET HG3 H 1 2.287 0.006 . 2 . . . . 73 MET HG2 . 15012 1 740 . 1 1 94 94 MET C C 13 174.641 0.16 . 1 . . . . 73 MET C . 15012 1 741 . 1 1 94 94 MET CA C 13 53.958 0.16 . 1 . . . . 73 MET CA . 15012 1 742 . 1 1 94 94 MET CB C 13 36.065 0.16 . 1 . . . . 73 MET CB . 15012 1 743 . 1 1 94 94 MET CG C 13 31.949 0.16 . 1 . . . . 73 MET CG . 15012 1 744 . 1 1 94 94 MET N N 15 119.614 0.24 . 1 . . . . 73 MET N . 15012 1 745 . 1 1 95 95 THR H H 1 8.149 0.006 . 1 . . . . 74 THR HN . 15012 1 746 . 1 1 95 95 THR HA H 1 4.982 0.006 . 1 . . . . 74 THR HA . 15012 1 747 . 1 1 95 95 THR HB H 1 3.752 0.006 . 1 . . . . 74 THR HB . 15012 1 748 . 1 1 95 95 THR HG21 H 1 0.837 0.006 . 1 . . . . 74 THR HG21 . 15012 1 749 . 1 1 95 95 THR HG22 H 1 0.837 0.006 . 1 . . . . 74 THR HG21 . 15012 1 750 . 1 1 95 95 THR HG23 H 1 0.837 0.006 . 1 . . . . 74 THR HG21 . 15012 1 751 . 1 1 95 95 THR C C 13 172.739 0.16 . 1 . . . . 74 THR C . 15012 1 752 . 1 1 95 95 THR CA C 13 61.647 0.16 . 1 . . . . 74 THR CA . 15012 1 753 . 1 1 95 95 THR CB C 13 69.482 0.16 . 1 . . . . 74 THR CB . 15012 1 754 . 1 1 95 95 THR CG2 C 13 22.269 0.16 . 1 . . . . 74 THR CG2 . 15012 1 755 . 1 1 95 95 THR N N 15 117.472 0.24 . 1 . . . . 74 THR N . 15012 1 756 . 1 1 96 96 PHE H H 1 9.964 0.006 . 1 . . . . 75 PHE HN . 15012 1 757 . 1 1 96 96 PHE HA H 1 4.643 0.006 . 1 . . . . 75 PHE HA . 15012 1 758 . 1 1 96 96 PHE HB2 H 1 3.268 0.006 . 2 . . . . 75 PHE HB1 . 15012 1 759 . 1 1 96 96 PHE HB3 H 1 2.980 0.006 . 2 . . . . 75 PHE HB2 . 15012 1 760 . 1 1 96 96 PHE HD1 H 1 7.060 0.006 . 3 . . . . 75 PHE HD1 . 15012 1 761 . 1 1 96 96 PHE HE1 H 1 7.173 0.006 . 3 . . . . 75 PHE HE1 . 15012 1 762 . 1 1 96 96 PHE C C 13 174.380 0.16 . 1 . . . . 75 PHE C . 15012 1 763 . 1 1 96 96 PHE CA C 13 55.811 0.16 . 1 . . . . 75 PHE CA . 15012 1 764 . 1 1 96 96 PHE CB C 13 42.908 0.16 . 1 . . . . 75 PHE CB . 15012 1 765 . 1 1 96 96 PHE N N 15 125.886 0.24 . 1 . . . . 75 PHE N . 15012 1 766 . 1 1 97 97 TYR H H 1 9.383 0.006 . 1 . . . . 76 TYR HN . 15012 1 767 . 1 1 97 97 TYR HA H 1 5.804 0.006 . 1 . . . . 76 TYR HA . 15012 1 768 . 1 1 97 97 TYR HB2 H 1 3.222 0.006 . 2 . . . . 76 TYR HB1 . 15012 1 769 . 1 1 97 97 TYR HB3 H 1 2.852 0.006 . 2 . . . . 76 TYR HB2 . 15012 1 770 . 1 1 97 97 TYR HD1 H 1 7.312 0.006 . 3 . . . . 76 TYR HD1 . 15012 1 771 . 1 1 97 97 TYR HE1 H 1 6.787 0.006 . 3 . . . . 76 TYR HE1 . 15012 1 772 . 1 1 97 97 TYR C C 13 176.757 0.16 . 1 . . . . 76 TYR C . 15012 1 773 . 1 1 97 97 TYR CA C 13 55.802 0.16 . 1 . . . . 76 TYR CA . 15012 1 774 . 1 1 97 97 TYR CB C 13 40.811 0.16 . 1 . . . . 76 TYR CB . 15012 1 775 . 1 1 97 97 TYR N N 15 119.760 0.24 . 1 . . . . 76 TYR N . 15012 1 776 . 1 1 98 98 ARG H H 1 7.834 0.006 . 1 . . . . 77 ARG HN . 15012 1 777 . 1 1 98 98 ARG HA H 1 3.356 0.006 . 1 . . . . 77 ARG HA . 15012 1 778 . 1 1 98 98 ARG HB2 H 1 1.272 0.006 . 2 . . . . 77 ARG HB1 . 15012 1 779 . 1 1 98 98 ARG HB3 H 1 0.615 0.006 . 2 . . . . 77 ARG HB2 . 15012 1 780 . 1 1 98 98 ARG HG2 H 1 0.993 0.006 . 2 . . . . 77 ARG HG1 . 15012 1 781 . 1 1 98 98 ARG HG3 H 1 0.626 0.006 . 2 . . . . 77 ARG HG2 . 15012 1 782 . 1 1 98 98 ARG HD2 H 1 3.206 0.006 . 2 . . . . 77 ARG HD1 . 15012 1 783 . 1 1 98 98 ARG HD3 H 1 2.934 0.006 . 2 . . . . 77 ARG HD2 . 15012 1 784 . 1 1 98 98 ARG C C 13 176.374 0.16 . 1 . . . . 77 ARG C . 15012 1 785 . 1 1 98 98 ARG CA C 13 56.442 0.16 . 1 . . . . 77 ARG CA . 15012 1 786 . 1 1 98 98 ARG CB C 13 30.927 0.16 . 1 . . . . 77 ARG CB . 15012 1 787 . 1 1 98 98 ARG CG C 13 26.755 0.16 . 1 . . . . 77 ARG CG . 15012 1 788 . 1 1 98 98 ARG CD C 13 43.888 0.16 . 1 . . . . 77 ARG CD . 15012 1 789 . 1 1 98 98 ARG N N 15 126.779 0.24 . 1 . . . . 77 ARG N . 15012 1 790 . 1 1 99 99 GLU H H 1 8.979 0.006 . 1 . . . . 78 GLU HN . 15012 1 791 . 1 1 99 99 GLU HA H 1 4.237 0.006 . 1 . . . . 78 GLU HA . 15012 1 792 . 1 1 99 99 GLU HB2 H 1 1.971 0.006 . 2 . . . . 78 GLU HB1 . 15012 1 793 . 1 1 99 99 GLU HB3 H 1 1.835 0.006 . 2 . . . . 78 GLU HB2 . 15012 1 794 . 1 1 99 99 GLU HG2 H 1 2.217 0.006 . 2 . . . . 78 GLU HG1 . 15012 1 795 . 1 1 99 99 GLU HG3 H 1 2.158 0.006 . 2 . . . . 78 GLU HG2 . 15012 1 796 . 1 1 99 99 GLU C C 13 175.269 0.16 . 1 . . . . 78 GLU C . 15012 1 797 . 1 1 99 99 GLU CA C 13 57.064 0.16 . 1 . . . . 78 GLU CA . 15012 1 798 . 1 1 99 99 GLU CB C 13 31.116 0.16 . 1 . . . . 78 GLU CB . 15012 1 799 . 1 1 99 99 GLU CG C 13 37.205 0.16 . 1 . . . . 78 GLU CG . 15012 1 800 . 1 1 99 99 GLU N N 15 130.748 0.24 . 1 . . . . 78 GLU N . 15012 1 801 . 1 1 100 100 LYS H H 1 8.012 0.006 . 1 . . . . 79 LYS HN . 15012 1 802 . 1 1 100 100 LYS HA H 1 4.117 0.006 . 1 . . . . 79 LYS HA . 15012 1 803 . 1 1 100 100 LYS HB2 H 1 1.744 0.006 . 2 . . . . 79 LYS HB1 . 15012 1 804 . 1 1 100 100 LYS HB3 H 1 1.686 0.006 . 2 . . . . 79 LYS HB2 . 15012 1 805 . 1 1 100 100 LYS HG2 H 1 1.361 0.006 . 1 . . . . 79 LYS HG1 . 15012 1 806 . 1 1 100 100 LYS HG3 H 1 1.361 0.006 . 1 . . . . 79 LYS HG2 . 15012 1 807 . 1 1 100 100 LYS HE2 H 1 2.976 0.006 . 1 . . . . 79 LYS HE1 . 15012 1 808 . 1 1 100 100 LYS HE3 H 1 2.976 0.006 . 1 . . . . 79 LYS HE2 . 15012 1 809 . 1 1 100 100 LYS CA C 13 57.819 0.16 . 1 . . . . 79 LYS CA . 15012 1 810 . 1 1 100 100 LYS CB C 13 33.816 0.16 . 1 . . . . 79 LYS CB . 15012 1 811 . 1 1 100 100 LYS CG C 13 24.637 0.16 . 1 . . . . 79 LYS CG . 15012 1 812 . 1 1 100 100 LYS CE C 13 42.064 0.16 . 1 . . . . 79 LYS CE . 15012 1 813 . 1 1 100 100 LYS N N 15 130.103 0.24 . 1 . . . . 79 LYS N . 15012 1 stop_ save_