data_11514 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11514 _Entry.Title ; NMR chemical shift of carbohydrate binding module, C2, derived from GH8 chitosanase from Paenibacillus fukuinensis D2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-03 _Entry.Accession_date 2012-10-04 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2012-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.31 _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 Shoko Shinya . . . 11514 2 Hisashi Kimoto . . . 11514 3 Hideo Kusaoke . . . 11514 4 Takayuki Ohnuma . . . 11514 5 Tamo Fukamizo . . . 11514 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11514 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 357 11514 '15N chemical shifts' 118 11514 '1H chemical shifts' 118 11514 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 . . 2012-11-02 2012-10-03 original author . 11514 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11513 'NMR chemical shift of carbohydrate binding module, C1, derived from GH8 chitosanase/glucanase from Paenibacillus fukuinensis D2' 11514 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11514 _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 'Chitosan-binding modules derived from Paenibacillus fukuinensis D2 : binding mode and specificity evaluated from NMR spectroscopy' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 Shoko Shinya . . . 11514 1 2 Hisashi Kimoto . . . 11514 1 3 Hideo Kusaoke . . . 11514 1 4 Takayuki Ohnuma . . . 11514 1 5 Tamo Fukamizo . . . 11514 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11514 _Assembly.ID 1 _Assembly.Name 'C2 domain' _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 'C2 domain' 1 $C2_domain A . yes native no no . . . 11514 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C2_domain _Entity.Sf_category entity _Entity.Sf_framecode C2_domain _Entity.Entry_ID 11514 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C2_domain _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 ; NLALNKATATSSIETAGHEG DKAVDGNAATRWASAYGASP QWIYINLGSTQSISRVKLNW EDAYATAYSIQVSNDSGSTP TNWTTVYSTTTGDGAIDDIT FAATNAKFVRVYATTRATAY GYSLWEFEVYG ; _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 . 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 1 ASN . 11514 1 2 2 LEU . 11514 1 3 3 ALA . 11514 1 4 4 LEU . 11514 1 5 5 ASN . 11514 1 6 6 LYS . 11514 1 7 7 ALA . 11514 1 8 8 THR . 11514 1 9 9 ALA . 11514 1 10 10 THR . 11514 1 11 11 SER . 11514 1 12 12 SER . 11514 1 13 13 ILE . 11514 1 14 14 GLU . 11514 1 15 15 THR . 11514 1 16 16 ALA . 11514 1 17 17 GLY . 11514 1 18 18 HIS . 11514 1 19 19 GLU . 11514 1 20 20 GLY . 11514 1 21 21 ASP . 11514 1 22 22 LYS . 11514 1 23 23 ALA . 11514 1 24 24 VAL . 11514 1 25 25 ASP . 11514 1 26 26 GLY . 11514 1 27 27 ASN . 11514 1 28 28 ALA . 11514 1 29 29 ALA . 11514 1 30 30 THR . 11514 1 31 31 ARG . 11514 1 32 32 TRP . 11514 1 33 33 ALA . 11514 1 34 34 SER . 11514 1 35 35 ALA . 11514 1 36 36 TYR . 11514 1 37 37 GLY . 11514 1 38 38 ALA . 11514 1 39 39 SER . 11514 1 40 40 PRO . 11514 1 41 41 GLN . 11514 1 42 42 TRP . 11514 1 43 43 ILE . 11514 1 44 44 TYR . 11514 1 45 45 ILE . 11514 1 46 46 ASN . 11514 1 47 47 LEU . 11514 1 48 48 GLY . 11514 1 49 49 SER . 11514 1 50 50 THR . 11514 1 51 51 GLN . 11514 1 52 52 SER . 11514 1 53 53 ILE . 11514 1 54 54 SER . 11514 1 55 55 ARG . 11514 1 56 56 VAL . 11514 1 57 57 LYS . 11514 1 58 58 LEU . 11514 1 59 59 ASN . 11514 1 60 60 TRP . 11514 1 61 61 GLU . 11514 1 62 62 ASP . 11514 1 63 63 ALA . 11514 1 64 64 TYR . 11514 1 65 65 ALA . 11514 1 66 66 THR . 11514 1 67 67 ALA . 11514 1 68 68 TYR . 11514 1 69 69 SER . 11514 1 70 70 ILE . 11514 1 71 71 GLN . 11514 1 72 72 VAL . 11514 1 73 73 SER . 11514 1 74 74 ASN . 11514 1 75 75 ASP . 11514 1 76 76 SER . 11514 1 77 77 GLY . 11514 1 78 78 SER . 11514 1 79 79 THR . 11514 1 80 80 PRO . 11514 1 81 81 THR . 11514 1 82 82 ASN . 11514 1 83 83 TRP . 11514 1 84 84 THR . 11514 1 85 85 THR . 11514 1 86 86 VAL . 11514 1 87 87 TYR . 11514 1 88 88 SER . 11514 1 89 89 THR . 11514 1 90 90 THR . 11514 1 91 91 THR . 11514 1 92 92 GLY . 11514 1 93 93 ASP . 11514 1 94 94 GLY . 11514 1 95 95 ALA . 11514 1 96 96 ILE . 11514 1 97 97 ASP . 11514 1 98 98 ASP . 11514 1 99 99 ILE . 11514 1 100 100 THR . 11514 1 101 101 PHE . 11514 1 102 102 ALA . 11514 1 103 103 ALA . 11514 1 104 104 THR . 11514 1 105 105 ASN . 11514 1 106 106 ALA . 11514 1 107 107 LYS . 11514 1 108 108 PHE . 11514 1 109 109 VAL . 11514 1 110 110 ARG . 11514 1 111 111 VAL . 11514 1 112 112 TYR . 11514 1 113 113 ALA . 11514 1 114 114 THR . 11514 1 115 115 THR . 11514 1 116 116 ARG . 11514 1 117 117 ALA . 11514 1 118 118 THR . 11514 1 119 119 ALA . 11514 1 120 120 TYR . 11514 1 121 121 GLY . 11514 1 122 122 TYR . 11514 1 123 123 SER . 11514 1 124 124 LEU . 11514 1 125 125 TRP . 11514 1 126 126 GLU . 11514 1 127 127 PHE . 11514 1 128 128 GLU . 11514 1 129 129 VAL . 11514 1 130 130 TYR . 11514 1 131 131 GLY . 11514 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 . ASN 1 1 11514 1 . LEU 2 2 11514 1 . ALA 3 3 11514 1 . LEU 4 4 11514 1 . ASN 5 5 11514 1 . LYS 6 6 11514 1 . ALA 7 7 11514 1 . THR 8 8 11514 1 . ALA 9 9 11514 1 . THR 10 10 11514 1 . SER 11 11 11514 1 . SER 12 12 11514 1 . ILE 13 13 11514 1 . GLU 14 14 11514 1 . THR 15 15 11514 1 . ALA 16 16 11514 1 . GLY 17 17 11514 1 . HIS 18 18 11514 1 . GLU 19 19 11514 1 . GLY 20 20 11514 1 . ASP 21 21 11514 1 . LYS 22 22 11514 1 . ALA 23 23 11514 1 . VAL 24 24 11514 1 . ASP 25 25 11514 1 . GLY 26 26 11514 1 . ASN 27 27 11514 1 . ALA 28 28 11514 1 . ALA 29 29 11514 1 . THR 30 30 11514 1 . ARG 31 31 11514 1 . TRP 32 32 11514 1 . ALA 33 33 11514 1 . SER 34 34 11514 1 . ALA 35 35 11514 1 . TYR 36 36 11514 1 . GLY 37 37 11514 1 . ALA 38 38 11514 1 . SER 39 39 11514 1 . PRO 40 40 11514 1 . GLN 41 41 11514 1 . TRP 42 42 11514 1 . ILE 43 43 11514 1 . TYR 44 44 11514 1 . ILE 45 45 11514 1 . ASN 46 46 11514 1 . LEU 47 47 11514 1 . GLY 48 48 11514 1 . SER 49 49 11514 1 . THR 50 50 11514 1 . GLN 51 51 11514 1 . SER 52 52 11514 1 . ILE 53 53 11514 1 . SER 54 54 11514 1 . ARG 55 55 11514 1 . VAL 56 56 11514 1 . LYS 57 57 11514 1 . LEU 58 58 11514 1 . ASN 59 59 11514 1 . TRP 60 60 11514 1 . GLU 61 61 11514 1 . ASP 62 62 11514 1 . ALA 63 63 11514 1 . TYR 64 64 11514 1 . ALA 65 65 11514 1 . THR 66 66 11514 1 . ALA 67 67 11514 1 . TYR 68 68 11514 1 . SER 69 69 11514 1 . ILE 70 70 11514 1 . GLN 71 71 11514 1 . VAL 72 72 11514 1 . SER 73 73 11514 1 . ASN 74 74 11514 1 . ASP 75 75 11514 1 . SER 76 76 11514 1 . GLY 77 77 11514 1 . SER 78 78 11514 1 . THR 79 79 11514 1 . PRO 80 80 11514 1 . THR 81 81 11514 1 . ASN 82 82 11514 1 . TRP 83 83 11514 1 . THR 84 84 11514 1 . THR 85 85 11514 1 . VAL 86 86 11514 1 . TYR 87 87 11514 1 . SER 88 88 11514 1 . THR 89 89 11514 1 . THR 90 90 11514 1 . THR 91 91 11514 1 . GLY 92 92 11514 1 . ASP 93 93 11514 1 . GLY 94 94 11514 1 . ALA 95 95 11514 1 . ILE 96 96 11514 1 . ASP 97 97 11514 1 . ASP 98 98 11514 1 . ILE 99 99 11514 1 . THR 100 100 11514 1 . PHE 101 101 11514 1 . ALA 102 102 11514 1 . ALA 103 103 11514 1 . THR 104 104 11514 1 . ASN 105 105 11514 1 . ALA 106 106 11514 1 . LYS 107 107 11514 1 . PHE 108 108 11514 1 . VAL 109 109 11514 1 . ARG 110 110 11514 1 . VAL 111 111 11514 1 . TYR 112 112 11514 1 . ALA 113 113 11514 1 . THR 114 114 11514 1 . THR 115 115 11514 1 . ARG 116 116 11514 1 . ALA 117 117 11514 1 . THR 118 118 11514 1 . ALA 119 119 11514 1 . TYR 120 120 11514 1 . GLY 121 121 11514 1 . TYR 122 122 11514 1 . SER 123 123 11514 1 . LEU 124 124 11514 1 . TRP 125 125 11514 1 . GLU 126 126 11514 1 . PHE 127 127 11514 1 . GLU 128 128 11514 1 . VAL 129 129 11514 1 . TYR 130 130 11514 1 . GLY 131 131 11514 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 11514 _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 $C2_domain . 170835 organism . 'Paenibacillus fukuinensis' 'Paenibacillus fukuinensis' . . Bacteria . Paenibacillus fukuinensis . . . . . . . . . . . . . . . . . . . . . 11514 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 11514 _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 $C2_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . 'pET Blue-1' . . . . . . 11514 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11514 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'C2 domain' '[U-99% 13C; U-99% 15N]' . . 1 $C2_domain . protein 0.2 . . mM . . . . 11514 1 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 11514 1 3 H2O . . . . . . solvent 90 . . % . . . . 11514 1 4 D2O . . . . . . solvent 10 . . % . . . . 11514 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 11514 _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 5.0 . pH 11514 1 temperature 300 . K 11514 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11514 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11514 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11514 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 11514 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 11514 _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 Avance . 500 . . . 11514 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 11514 _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 . . . . . . . . . . . . . . . . 11514 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11514 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11514 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11514 1 5 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11514 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 11514 _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 . . . . . . . . . 11514 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11514 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11514 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 11514 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 11514 _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' . . . 11514 1 2 '3D CBCA(CO)NH' . . . 11514 1 3 '3D HNCACB' . . . 11514 1 4 '3D HNCO' . . . 11514 1 5 '3D HNCACO' . . . 11514 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 5 5 ASN C C 13 174.19 0 . 1 . . . . 5 ASN CO . 11514 1 2 . 1 1 5 5 ASN CA C 13 55.11 0 . 1 . . . . 5 ASN CA . 11514 1 3 . 1 1 5 5 ASN CB C 13 37.501 0 . 1 . . . . 5 ASN CB . 11514 1 4 . 1 1 6 6 LYS H H 1 7.609 0.002 . 1 . . . . 6 LYS HN . 11514 1 5 . 1 1 6 6 LYS C C 13 175.755 0.014 . 1 . . . . 6 LYS CO . 11514 1 6 . 1 1 6 6 LYS CA C 13 53.403 0.014 . 1 . . . . 6 LYS CA . 11514 1 7 . 1 1 6 6 LYS CB C 13 31.805 0.019 . 1 . . . . 6 LYS CB . 11514 1 8 . 1 1 6 6 LYS N N 15 118.976 0.039 . 1 . . . . 6 LYS N . 11514 1 9 . 1 1 7 7 ALA H H 1 7.965 0.003 . 1 . . . . 7 ALA HN . 11514 1 10 . 1 1 7 7 ALA C C 13 176.876 0.008 . 1 . . . . 7 ALA CO . 11514 1 11 . 1 1 7 7 ALA CA C 13 53.272 0.011 . 1 . . . . 7 ALA CA . 11514 1 12 . 1 1 7 7 ALA CB C 13 19.414 0.053 . 1 . . . . 7 ALA CB . 11514 1 13 . 1 1 7 7 ALA N N 15 121.84 0.048 . 1 . . . . 7 ALA N . 11514 1 14 . 1 1 8 8 THR H H 1 7.946 0.003 . 1 . . . . 8 THR HN . 11514 1 15 . 1 1 8 8 THR C C 13 174.696 0.01 . 1 . . . . 8 THR CO . 11514 1 16 . 1 1 8 8 THR CA C 13 59.164 0.004 . 1 . . . . 8 THR CA . 11514 1 17 . 1 1 8 8 THR CB C 13 75.039 0.028 . 1 . . . . 8 THR CB . 11514 1 18 . 1 1 8 8 THR N N 15 110.069 0.038 . 1 . . . . 8 THR N . 11514 1 19 . 1 1 9 9 ALA H H 1 8.155 0.003 . 1 . . . . 9 ALA HN . 11514 1 20 . 1 1 9 9 ALA C C 13 175.347 0.013 . 1 . . . . 9 ALA CO . 11514 1 21 . 1 1 9 9 ALA CA C 13 51.311 0.067 . 1 . . . . 9 ALA CA . 11514 1 22 . 1 1 9 9 ALA CB C 13 21.485 0.013 . 1 . . . . 9 ALA CB . 11514 1 23 . 1 1 9 9 ALA N N 15 121.539 0.034 . 1 . . . . 9 ALA N . 11514 1 24 . 1 1 10 10 THR H H 1 8.351 0.004 . 1 . . . . 10 THR HN . 11514 1 25 . 1 1 10 10 THR C C 13 174.204 0.019 . 1 . . . . 10 THR CO . 11514 1 26 . 1 1 10 10 THR CA C 13 58.489 0.072 . 1 . . . . 10 THR CA . 11514 1 27 . 1 1 10 10 THR CB C 13 72.74 0.016 . 1 . . . . 10 THR CB . 11514 1 28 . 1 1 10 10 THR N N 15 108.622 0.033 . 1 . . . . 10 THR N . 11514 1 29 . 1 1 11 11 SER H H 1 7.777 0.002 . 1 . . . . 11 SER HN . 11514 1 30 . 1 1 11 11 SER C C 13 175.119 0 . 1 . . . . 11 SER CO . 11514 1 31 . 1 1 11 11 SER CA C 13 59.995 0 . 1 . . . . 11 SER CA . 11514 1 32 . 1 1 11 11 SER N N 15 115.809 0.043 . 1 . . . . 11 SER N . 11514 1 33 . 1 1 12 12 SER H H 1 7.36 0.003 . 1 . . . . 12 SER HN . 11514 1 34 . 1 1 12 12 SER C C 13 172.592 0.001 . 1 . . . . 12 SER CO . 11514 1 35 . 1 1 12 12 SER CA C 13 58.447 0.05 . 1 . . . . 12 SER CA . 11514 1 36 . 1 1 12 12 SER CB C 13 64.522 0.017 . 1 . . . . 12 SER CB . 11514 1 37 . 1 1 12 12 SER N N 15 111.353 0 . 1 . . . . 12 SER N . 11514 1 38 . 1 1 13 13 ILE H H 1 8.356 0.004 . 1 . . . . 13 ILE HN . 11514 1 39 . 1 1 13 13 ILE C C 13 175.83 0 . 1 . . . . 13 ILE CO . 11514 1 40 . 1 1 13 13 ILE CA C 13 59.337 0.018 . 1 . . . . 13 ILE CA . 11514 1 41 . 1 1 13 13 ILE CB C 13 42.808 0.012 . 1 . . . . 13 ILE CB . 11514 1 42 . 1 1 13 13 ILE N N 15 113.586 0.051 . 1 . . . . 13 ILE N . 11514 1 43 . 1 1 14 14 GLU H H 1 8.424 0.003 . 1 . . . . 14 GLU HN . 11514 1 44 . 1 1 14 14 GLU C C 13 175.639 0 . 1 . . . . 14 GLU CO . 11514 1 45 . 1 1 14 14 GLU CA C 13 58.928 0.034 . 1 . . . . 14 GLU CA . 11514 1 46 . 1 1 14 14 GLU CB C 13 31.829 0.002 . 1 . . . . 14 GLU CB . 11514 1 47 . 1 1 14 14 GLU N N 15 124.33 0.052 . 1 . . . . 14 GLU N . 11514 1 48 . 1 1 15 15 THR H H 1 6.711 0.006 . 1 . . . . 15 THR HN . 11514 1 49 . 1 1 15 15 THR C C 13 171.626 0 . 1 . . . . 15 THR CO . 11514 1 50 . 1 1 15 15 THR CA C 13 58.869 0.008 . 1 . . . . 15 THR CA . 11514 1 51 . 1 1 15 15 THR CB C 13 68.724 0.028 . 1 . . . . 15 THR CB . 11514 1 52 . 1 1 15 15 THR N N 15 105.474 0.063 . 1 . . . . 15 THR N . 11514 1 53 . 1 1 16 16 ALA H H 1 7.98 0.003 . 1 . . . . 16 ALA HN . 11514 1 54 . 1 1 16 16 ALA C C 13 177.886 0.007 . 1 . . . . 16 ALA CO . 11514 1 55 . 1 1 16 16 ALA CA C 13 53.344 0.006 . 1 . . . . 16 ALA CA . 11514 1 56 . 1 1 16 16 ALA CB C 13 17.871 0.049 . 1 . . . . 16 ALA CB . 11514 1 57 . 1 1 16 16 ALA N N 15 126.605 0.058 . 1 . . . . 16 ALA N . 11514 1 58 . 1 1 17 17 GLY H H 1 9.731 0.001 . 1 . . . . 17 GLY HN . 11514 1 59 . 1 1 17 17 GLY C C 13 174.463 0 . 1 . . . . 17 GLY CO . 11514 1 60 . 1 1 17 17 GLY CA C 13 45.301 0.022 . 1 . . . . 17 GLY CA . 11514 1 61 . 1 1 17 17 GLY N N 15 113.583 0.032 . 1 . . . . 17 GLY N . 11514 1 62 . 1 1 18 18 HIS H H 1 7.455 0.007 . 1 . . . . 18 HIS HN . 11514 1 63 . 1 1 18 18 HIS C C 13 174.212 0.007 . 1 . . . . 18 HIS CO . 11514 1 64 . 1 1 18 18 HIS CA C 13 52.422 0.032 . 1 . . . . 18 HIS CA . 11514 1 65 . 1 1 18 18 HIS CB C 13 28.984 0.002 . 1 . . . . 18 HIS CB . 11514 1 66 . 1 1 18 18 HIS N N 15 116.976 0 . 1 . . . . 18 HIS N . 11514 1 67 . 1 1 19 19 GLU H H 1 8.772 0.004 . 1 . . . . 19 GLU HN . 11514 1 68 . 1 1 19 19 GLU C C 13 177.376 0.019 . 1 . . . . 19 GLU CO . 11514 1 69 . 1 1 19 19 GLU CA C 13 58.192 0.009 . 1 . . . . 19 GLU CA . 11514 1 70 . 1 1 19 19 GLU CB C 13 28.924 0.01 . 1 . . . . 19 GLU CB . 11514 1 71 . 1 1 19 19 GLU N N 15 116.578 0.056 . 1 . . . . 19 GLU N . 11514 1 72 . 1 1 20 20 GLY H H 1 9.167 0.003 . 1 . . . . 20 GLY HN . 11514 1 73 . 1 1 20 20 GLY C C 13 175.174 0 . 1 . . . . 20 GLY CO . 11514 1 74 . 1 1 20 20 GLY CA C 13 47.923 0.059 . 1 . . . . 20 GLY CA . 11514 1 75 . 1 1 20 20 GLY N N 15 107.22 0.036 . 1 . . . . 20 GLY N . 11514 1 76 . 1 1 21 21 ASP H H 1 8.055 0.003 . 1 . . . . 21 ASP HN . 11514 1 77 . 1 1 21 21 ASP C C 13 177.834 0.005 . 1 . . . . 21 ASP CO . 11514 1 78 . 1 1 21 21 ASP CA C 13 55.672 0.084 . 1 . . . . 21 ASP CA . 11514 1 79 . 1 1 21 21 ASP CB C 13 39.29 0.044 . 1 . . . . 21 ASP CB . 11514 1 80 . 1 1 21 21 ASP N N 15 115.157 0 . 1 . . . . 21 ASP N . 11514 1 81 . 1 1 22 22 LYS H H 1 7.813 0.003 . 1 . . . . 22 LYS HN . 11514 1 82 . 1 1 22 22 LYS C C 13 178.618 0.011 . 1 . . . . 22 LYS CO . 11514 1 83 . 1 1 22 22 LYS CA C 13 56.292 0.058 . 1 . . . . 22 LYS CA . 11514 1 84 . 1 1 22 22 LYS CB C 13 30.82 0.035 . 1 . . . . 22 LYS CB . 11514 1 85 . 1 1 22 22 LYS N N 15 117.568 0.029 . 1 . . . . 22 LYS N . 11514 1 86 . 1 1 23 23 ALA H H 1 8.506 0.002 . 1 . . . . 23 ALA HN . 11514 1 87 . 1 1 23 23 ALA C C 13 175.005 0.007 . 1 . . . . 23 ALA CO . 11514 1 88 . 1 1 23 23 ALA CA C 13 52.325 0.001 . 1 . . . . 23 ALA CA . 11514 1 89 . 1 1 23 23 ALA CB C 13 19.313 0.057 . 1 . . . . 23 ALA CB . 11514 1 90 . 1 1 23 23 ALA N N 15 124.25 0.05 . 1 . . . . 23 ALA N . 11514 1 91 . 1 1 24 24 VAL H H 1 6.957 0.004 . 1 . . . . 24 VAL HN . 11514 1 92 . 1 1 24 24 VAL C C 13 174.661 0.005 . 1 . . . . 24 VAL CO . 11514 1 93 . 1 1 24 24 VAL CA C 13 59.124 0.002 . 1 . . . . 24 VAL CA . 11514 1 94 . 1 1 24 24 VAL CB C 13 30.921 0.072 . 1 . . . . 24 VAL CB . 11514 1 95 . 1 1 24 24 VAL N N 15 108.237 0.032 . 1 . . . . 24 VAL N . 11514 1 96 . 1 1 25 25 ASP H H 1 7.846 0.002 . 1 . . . . 25 ASP HN . 11514 1 97 . 1 1 25 25 ASP C C 13 177.869 0.016 . 1 . . . . 25 ASP CO . 11514 1 98 . 1 1 25 25 ASP CA C 13 52.159 0.025 . 1 . . . . 25 ASP CA . 11514 1 99 . 1 1 25 25 ASP CB C 13 40.198 0.044 . 1 . . . . 25 ASP CB . 11514 1 100 . 1 1 25 25 ASP N N 15 117.603 0.04 . 1 . . . . 25 ASP N . 11514 1 101 . 1 1 26 26 GLY H H 1 9.209 0.003 . 1 . . . . 26 GLY HN . 11514 1 102 . 1 1 26 26 GLY C C 13 172.768 0 . 1 . . . . 26 GLY CO . 11514 1 103 . 1 1 26 26 GLY CA C 13 45.899 0.026 . 1 . . . . 26 GLY CA . 11514 1 104 . 1 1 26 26 GLY N N 15 113.517 0.031 . 1 . . . . 26 GLY N . 11514 1 105 . 1 1 27 27 ASN H H 1 7.825 0.008 . 1 . . . . 27 ASN HN . 11514 1 106 . 1 1 27 27 ASN C C 13 176.913 0 . 1 . . . . 27 ASN CO . 11514 1 107 . 1 1 27 27 ASN CA C 13 51.109 0.033 . 1 . . . . 27 ASN CA . 11514 1 108 . 1 1 27 27 ASN CB C 13 39.42 0.016 . 1 . . . . 27 ASN CB . 11514 1 109 . 1 1 27 27 ASN N N 15 118.001 0.058 . 1 . . . . 27 ASN N . 11514 1 110 . 1 1 28 28 ALA H H 1 9.79 0.006 . 1 . . . . 28 ALA HN . 11514 1 111 . 1 1 28 28 ALA C C 13 173.501 0.071 . 1 . . . . 28 ALA CO . 11514 1 112 . 1 1 28 28 ALA CA C 13 53.904 0.041 . 1 . . . . 28 ALA CA . 11514 1 113 . 1 1 28 28 ALA CB C 13 17.238 0.044 . 1 . . . . 28 ALA CB . 11514 1 114 . 1 1 28 28 ALA N N 15 135.602 0.084 . 1 . . . . 28 ALA N . 11514 1 115 . 1 1 29 29 ALA H H 1 8.509 0.002 . 1 . . . . 29 ALA HN . 11514 1 116 . 1 1 29 29 ALA C C 13 177.886 0.007 . 1 . . . . 29 ALA CO . 11514 1 117 . 1 1 29 29 ALA CA C 13 51.53 0.019 . 1 . . . . 29 ALA CA . 11514 1 118 . 1 1 29 29 ALA CB C 13 18.842 0.015 . 1 . . . . 29 ALA CB . 11514 1 119 . 1 1 29 29 ALA N N 15 116.058 0.052 . 1 . . . . 29 ALA N . 11514 1 120 . 1 1 30 30 THR H H 1 7.64 0.003 . 1 . . . . 30 THR HN . 11514 1 121 . 1 1 30 30 THR C C 13 176.286 0.013 . 1 . . . . 30 THR CO . 11514 1 122 . 1 1 30 30 THR CA C 13 58.241 0.042 . 1 . . . . 30 THR CA . 11514 1 123 . 1 1 30 30 THR CB C 13 70.941 0.028 . 1 . . . . 30 THR CB . 11514 1 124 . 1 1 30 30 THR N N 15 109.594 0.045 . 1 . . . . 30 THR N . 11514 1 125 . 1 1 31 31 ARG H H 1 10.007 0.003 . 1 . . . . 31 ARG HN . 11514 1 126 . 1 1 31 31 ARG C C 13 175.115 0.032 . 1 . . . . 31 ARG CO . 11514 1 127 . 1 1 31 31 ARG CA C 13 53.585 0.028 . 1 . . . . 31 ARG CA . 11514 1 128 . 1 1 31 31 ARG CB C 13 31.689 0.033 . 1 . . . . 31 ARG CB . 11514 1 129 . 1 1 31 31 ARG N N 15 123.927 0.047 . 1 . . . . 31 ARG N . 11514 1 130 . 1 1 32 32 TRP H H 1 7.657 0.003 . 1 . . . . 32 TRP HN . 11514 1 131 . 1 1 32 32 TRP C C 13 176.587 0.004 . 1 . . . . 32 TRP CO . 11514 1 132 . 1 1 32 32 TRP CA C 13 55.08 0.027 . 1 . . . . 32 TRP CA . 11514 1 133 . 1 1 32 32 TRP CB C 13 30.105 0.006 . 1 . . . . 32 TRP CB . 11514 1 134 . 1 1 32 32 TRP N N 15 120.169 0.064 . 1 . . . . 32 TRP N . 11514 1 135 . 1 1 33 33 ALA H H 1 8.027 0.002 . 1 . . . . 33 ALA HN . 11514 1 136 . 1 1 33 33 ALA C C 13 174.224 0.01 . 1 . . . . 33 ALA CO . 11514 1 137 . 1 1 33 33 ALA CA C 13 50.902 0.049 . 1 . . . . 33 ALA CA . 11514 1 138 . 1 1 33 33 ALA CB C 13 22.092 0.034 . 1 . . . . 33 ALA CB . 11514 1 139 . 1 1 33 33 ALA N N 15 136.562 0.059 . 1 . . . . 33 ALA N . 11514 1 140 . 1 1 34 34 SER H H 1 8.162 0.003 . 1 . . . . 34 SER HN . 11514 1 141 . 1 1 34 34 SER C C 13 173.069 0.009 . 1 . . . . 34 SER CO . 11514 1 142 . 1 1 34 34 SER CA C 13 57.408 0.051 . 1 . . . . 34 SER CA . 11514 1 143 . 1 1 34 34 SER CB C 13 66.111 0.068 . 1 . . . . 34 SER CB . 11514 1 144 . 1 1 34 34 SER N N 15 118.833 0.029 . 1 . . . . 34 SER N . 11514 1 145 . 1 1 35 35 ALA H H 1 8.428 0.006 . 1 . . . . 35 ALA HN . 11514 1 146 . 1 1 35 35 ALA C C 13 178.407 0.008 . 1 . . . . 35 ALA CO . 11514 1 147 . 1 1 35 35 ALA CA C 13 52.106 0.051 . 1 . . . . 35 ALA CA . 11514 1 148 . 1 1 35 35 ALA CB C 13 18.486 0.027 . 1 . . . . 35 ALA CB . 11514 1 149 . 1 1 35 35 ALA N N 15 118.245 0.085 . 1 . . . . 35 ALA N . 11514 1 150 . 1 1 36 36 TYR H H 1 8.453 0.003 . 1 . . . . 36 TYR HN . 11514 1 151 . 1 1 36 36 TYR C C 13 176.908 0.001 . 1 . . . . 36 TYR CO . 11514 1 152 . 1 1 36 36 TYR CA C 13 54.554 0.059 . 1 . . . . 36 TYR CA . 11514 1 153 . 1 1 36 36 TYR CB C 13 36.872 0.05 . 1 . . . . 36 TYR CB . 11514 1 154 . 1 1 36 36 TYR N N 15 120.401 0.062 . 1 . . . . 36 TYR N . 11514 1 155 . 1 1 37 37 GLY H H 1 7.278 0.003 . 1 . . . . 37 GLY HN . 11514 1 156 . 1 1 37 37 GLY C C 13 174.003 0.007 . 1 . . . . 37 GLY CO . 11514 1 157 . 1 1 37 37 GLY CA C 13 44.547 0.025 . 1 . . . . 37 GLY CA . 11514 1 158 . 1 1 37 37 GLY N N 15 105.877 0.074 . 1 . . . . 37 GLY N . 11514 1 159 . 1 1 38 38 ALA H H 1 8.373 0.003 . 1 . . . . 38 ALA HN . 11514 1 160 . 1 1 38 38 ALA C C 13 177.879 0.002 . 1 . . . . 38 ALA CO . 11514 1 161 . 1 1 38 38 ALA CA C 13 52.834 0.048 . 1 . . . . 38 ALA CA . 11514 1 162 . 1 1 38 38 ALA CB C 13 19.113 0.007 . 1 . . . . 38 ALA CB . 11514 1 163 . 1 1 38 38 ALA N N 15 120.381 0.065 . 1 . . . . 38 ALA N . 11514 1 164 . 1 1 39 39 SER H H 1 8.051 0.003 . 1 . . . . 39 SER HN . 11514 1 165 . 1 1 39 39 SER C C 13 173.273 0 . 1 . . . . 39 SER CO . 11514 1 166 . 1 1 39 39 SER CA C 13 57.771 0 . 1 . . . . 39 SER CA . 11514 1 167 . 1 1 39 39 SER CB C 13 62.64 0 . 1 . . . . 39 SER CB . 11514 1 168 . 1 1 39 39 SER N N 15 117.828 0.067 . 1 . . . . 39 SER N . 11514 1 169 . 1 1 40 40 PRO C C 13 176.104 0 . 1 . . . . 40 PRO CO . 11514 1 170 . 1 1 40 40 PRO CA C 13 63.465 0 . 1 . . . . 40 PRO CA . 11514 1 171 . 1 1 40 40 PRO CB C 13 32.377 0 . 1 . . . . 40 PRO CB . 11514 1 172 . 1 1 41 41 GLN H H 1 8.181 0.003 . 1 . . . . 41 GLN HN . 11514 1 173 . 1 1 41 41 GLN C C 13 172.822 0 . 1 . . . . 41 GLN CO . 11514 1 174 . 1 1 41 41 GLN CA C 13 52.374 0.066 . 1 . . . . 41 GLN CA . 11514 1 175 . 1 1 41 41 GLN CB C 13 31.029 0.012 . 1 . . . . 41 GLN CB . 11514 1 176 . 1 1 41 41 GLN N N 15 116.993 0.031 . 1 . . . . 41 GLN N . 11514 1 177 . 1 1 42 42 TRP H H 1 9.094 0.003 . 1 . . . . 42 TRP HN . 11514 1 178 . 1 1 42 42 TRP C C 13 173.292 0.007 . 1 . . . . 42 TRP CO . 11514 1 179 . 1 1 42 42 TRP CA C 13 54.363 0.079 . 1 . . . . 42 TRP CA . 11514 1 180 . 1 1 42 42 TRP CB C 13 33.701 0.06 . 1 . . . . 42 TRP CB . 11514 1 181 . 1 1 42 42 TRP N N 15 112.416 0.057 . 1 . . . . 42 TRP N . 11514 1 182 . 1 1 43 43 ILE H H 1 7.959 0.001 . 1 . . . . 43 ILE HN . 11514 1 183 . 1 1 43 43 ILE C C 13 173.843 0.025 . 1 . . . . 43 ILE CO . 11514 1 184 . 1 1 43 43 ILE CA C 13 57.661 0.01 . 1 . . . . 43 ILE CA . 11514 1 185 . 1 1 43 43 ILE CB C 13 39.509 0.061 . 1 . . . . 43 ILE CB . 11514 1 186 . 1 1 43 43 ILE N N 15 115.006 0 . 1 . . . . 43 ILE N . 11514 1 187 . 1 1 44 44 TYR H H 1 9.41 0.004 . 1 . . . . 44 TYR HN . 11514 1 188 . 1 1 44 44 TYR C C 13 172.425 0.008 . 1 . . . . 44 TYR CO . 11514 1 189 . 1 1 44 44 TYR CA C 13 54.641 0.037 . 1 . . . . 44 TYR CA . 11514 1 190 . 1 1 44 44 TYR CB C 13 44.058 0.048 . 1 . . . . 44 TYR CB . 11514 1 191 . 1 1 44 44 TYR N N 15 123.464 0.062 . 1 . . . . 44 TYR N . 11514 1 192 . 1 1 45 45 ILE H H 1 9.004 0.001 . 1 . . . . 45 ILE HN . 11514 1 193 . 1 1 45 45 ILE C C 13 175.552 0.007 . 1 . . . . 45 ILE CO . 11514 1 194 . 1 1 45 45 ILE CA C 13 59.145 0.017 . 1 . . . . 45 ILE CA . 11514 1 195 . 1 1 45 45 ILE CB C 13 42.14 0.027 . 1 . . . . 45 ILE CB . 11514 1 196 . 1 1 45 45 ILE N N 15 118.063 0.035 . 1 . . . . 45 ILE N . 11514 1 197 . 1 1 46 46 ASN H H 1 8.753 0.002 . 1 . . . . 46 ASN HN . 11514 1 198 . 1 1 46 46 ASN C C 13 175.338 0 . 1 . . . . 46 ASN CO . 11514 1 199 . 1 1 46 46 ASN CA C 13 50.714 0.047 . 1 . . . . 46 ASN CA . 11514 1 200 . 1 1 46 46 ASN CB C 13 38.714 0.009 . 1 . . . . 46 ASN CB . 11514 1 201 . 1 1 46 46 ASN N N 15 123.726 0.073 . 1 . . . . 46 ASN N . 11514 1 202 . 1 1 47 47 LEU H H 1 9.264 0.004 . 1 . . . . 47 LEU HN . 11514 1 203 . 1 1 47 47 LEU C C 13 178.396 0.007 . 1 . . . . 47 LEU CO . 11514 1 204 . 1 1 47 47 LEU CA C 13 56.433 0.077 . 1 . . . . 47 LEU CA . 11514 1 205 . 1 1 47 47 LEU CB C 13 41.073 0.027 . 1 . . . . 47 LEU CB . 11514 1 206 . 1 1 47 47 LEU N N 15 123.092 0.074 . 1 . . . . 47 LEU N . 11514 1 207 . 1 1 48 48 GLY H H 1 8.61 0.004 . 1 . . . . 48 GLY HN . 11514 1 208 . 1 1 48 48 GLY C C 13 172.795 0 . 1 . . . . 48 GLY CO . 11514 1 209 . 1 1 48 48 GLY CA C 13 45.794 0.082 . 1 . . . . 48 GLY CA . 11514 1 210 . 1 1 48 48 GLY N N 15 108.782 0.008 . 1 . . . . 48 GLY N . 11514 1 211 . 1 1 49 49 SER H H 1 7.411 0.003 . 1 . . . . 49 SER HN . 11514 1 212 . 1 1 49 49 SER C C 13 172.33 0 . 1 . . . . 49 SER CO . 11514 1 213 . 1 1 49 49 SER CA C 13 56.487 0.013 . 1 . . . . 49 SER CA . 11514 1 214 . 1 1 49 49 SER CB C 13 63.959 0.022 . 1 . . . . 49 SER CB . 11514 1 215 . 1 1 49 49 SER N N 15 112.184 0.032 . 1 . . . . 49 SER N . 11514 1 216 . 1 1 50 50 THR H H 1 8.423 0.002 . 1 . . . . 50 THR HN . 11514 1 217 . 1 1 50 50 THR C C 13 174.001 0.012 . 1 . . . . 50 THR CO . 11514 1 218 . 1 1 50 50 THR CA C 13 65.136 0.026 . 1 . . . . 50 THR CA . 11514 1 219 . 1 1 50 50 THR CB C 13 68.629 0.041 . 1 . . . . 50 THR CB . 11514 1 220 . 1 1 50 50 THR N N 15 116.921 0.039 . 1 . . . . 50 THR N . 11514 1 221 . 1 1 51 51 GLN H H 1 8.772 0.002 . 1 . . . . 51 GLN HN . 11514 1 222 . 1 1 51 51 GLN C C 13 173.642 0.039 . 1 . . . . 51 GLN CO . 11514 1 223 . 1 1 51 51 GLN CA C 13 53.298 0.026 . 1 . . . . 51 GLN CA . 11514 1 224 . 1 1 51 51 GLN CB C 13 32.255 0.095 . 1 . . . . 51 GLN CB . 11514 1 225 . 1 1 51 51 GLN N N 15 127.304 0.06 . 1 . . . . 51 GLN N . 11514 1 226 . 1 1 52 52 SER H H 1 8.248 0.002 . 1 . . . . 52 SER HN . 11514 1 227 . 1 1 52 52 SER C C 13 174.901 0 . 1 . . . . 52 SER CO . 11514 1 228 . 1 1 52 52 SER CA C 13 57.467 0.01 . 1 . . . . 52 SER CA . 11514 1 229 . 1 1 52 52 SER CB C 13 62.73 0.073 . 1 . . . . 52 SER CB . 11514 1 230 . 1 1 52 52 SER N N 15 115.514 0.027 . 1 . . . . 52 SER N . 11514 1 231 . 1 1 53 53 ILE H H 1 9.032 0.002 . 1 . . . . 53 ILE HN . 11514 1 232 . 1 1 53 53 ILE C C 13 174.54 0.007 . 1 . . . . 53 ILE CO . 11514 1 233 . 1 1 53 53 ILE CA C 13 59.862 0.013 . 1 . . . . 53 ILE CA . 11514 1 234 . 1 1 53 53 ILE CB C 13 42.092 0.027 . 1 . . . . 53 ILE CB . 11514 1 235 . 1 1 53 53 ILE N N 15 122.006 0.074 . 1 . . . . 53 ILE N . 11514 1 236 . 1 1 54 54 SER H H 1 8.542 0.004 . 1 . . . . 54 SER HN . 11514 1 237 . 1 1 54 54 SER C C 13 170.953 0.016 . 1 . . . . 54 SER CO . 11514 1 238 . 1 1 54 54 SER CA C 13 57.818 0.011 . 1 . . . . 54 SER CA . 11514 1 239 . 1 1 54 54 SER CB C 13 65.706 0.055 . 1 . . . . 54 SER CB . 11514 1 240 . 1 1 54 54 SER N N 15 111.678 0.067 . 1 . . . . 54 SER N . 11514 1 241 . 1 1 55 55 ARG H H 1 7.549 0.004 . 1 . . . . 55 ARG HN . 11514 1 242 . 1 1 55 55 ARG C C 13 174.324 0.003 . 1 . . . . 55 ARG CO . 11514 1 243 . 1 1 55 55 ARG CA C 13 54.525 0.073 . 1 . . . . 55 ARG CA . 11514 1 244 . 1 1 55 55 ARG CB C 13 34.436 0.051 . 1 . . . . 55 ARG CB . 11514 1 245 . 1 1 55 55 ARG N N 15 122.339 0.081 . 1 . . . . 55 ARG N . 11514 1 246 . 1 1 56 56 VAL H H 1 9.214 0.006 . 1 . . . . 56 VAL HN . 11514 1 247 . 1 1 56 56 VAL C C 13 173.034 0 . 1 . . . . 56 VAL CO . 11514 1 248 . 1 1 56 56 VAL CA C 13 59.878 0.034 . 1 . . . . 56 VAL CA . 11514 1 249 . 1 1 56 56 VAL CB C 13 36.909 0.047 . 1 . . . . 56 VAL CB . 11514 1 250 . 1 1 56 56 VAL N N 15 125.792 0.058 . 1 . . . . 56 VAL N . 11514 1 251 . 1 1 57 57 LYS H H 1 8.732 0.007 . 1 . . . . 57 LYS HN . 11514 1 252 . 1 1 57 57 LYS C C 13 174.349 0.007 . 1 . . . . 57 LYS CO . 11514 1 253 . 1 1 57 57 LYS CA C 13 54.538 0.036 . 1 . . . . 57 LYS CA . 11514 1 254 . 1 1 57 57 LYS CB C 13 35.84 0.064 . 1 . . . . 57 LYS CB . 11514 1 255 . 1 1 57 57 LYS N N 15 125.83 0.072 . 1 . . . . 57 LYS N . 11514 1 256 . 1 1 58 58 LEU H H 1 9.216 0.006 . 1 . . . . 58 LEU HN . 11514 1 257 . 1 1 58 58 LEU C C 13 173.998 0 . 1 . . . . 58 LEU CO . 11514 1 258 . 1 1 58 58 LEU CA C 13 52.387 0.016 . 1 . . . . 58 LEU CA . 11514 1 259 . 1 1 58 58 LEU CB C 13 42.246 0.034 . 1 . . . . 58 LEU CB . 11514 1 260 . 1 1 58 58 LEU N N 15 126.178 0.06 . 1 . . . . 58 LEU N . 11514 1 261 . 1 1 59 59 ASN H H 1 8.169 0.004 . 1 . . . . 59 ASN HN . 11514 1 262 . 1 1 59 59 ASN C C 13 174.798 0.005 . 1 . . . . 59 ASN CO . 11514 1 263 . 1 1 59 59 ASN CA C 13 50.912 0.042 . 1 . . . . 59 ASN CA . 11514 1 264 . 1 1 59 59 ASN CB C 13 38.732 0.064 . 1 . . . . 59 ASN CB . 11514 1 265 . 1 1 59 59 ASN N N 15 121.002 0.016 . 1 . . . . 59 ASN N . 11514 1 266 . 1 1 60 60 TRP H H 1 9.017 0.002 . 1 . . . . 60 TRP HN . 11514 1 267 . 1 1 60 60 TRP C C 13 176.632 0.013 . 1 . . . . 60 TRP CO . 11514 1 268 . 1 1 60 60 TRP CA C 13 58.481 0.077 . 1 . . . . 60 TRP CA . 11514 1 269 . 1 1 60 60 TRP CB C 13 30.746 0.018 . 1 . . . . 60 TRP CB . 11514 1 270 . 1 1 60 60 TRP N N 15 124.466 0.052 . 1 . . . . 60 TRP N . 11514 1 271 . 1 1 61 61 GLU H H 1 7.729 0.004 . 1 . . . . 61 GLU HN . 11514 1 272 . 1 1 61 61 GLU C C 13 176.079 0.035 . 1 . . . . 61 GLU CO . 11514 1 273 . 1 1 61 61 GLU CA C 13 55.291 0.074 . 1 . . . . 61 GLU CA . 11514 1 274 . 1 1 61 61 GLU CB C 13 27.09 0.049 . 1 . . . . 61 GLU CB . 11514 1 275 . 1 1 61 61 GLU N N 15 122.061 0.07 . 1 . . . . 61 GLU N . 11514 1 276 . 1 1 62 62 ASP H H 1 7.403 0.004 . 1 . . . . 62 ASP HN . 11514 1 277 . 1 1 62 62 ASP C C 13 176.232 0.051 . 1 . . . . 62 ASP CO . 11514 1 278 . 1 1 62 62 ASP CA C 13 57.526 0.015 . 1 . . . . 62 ASP CA . 11514 1 279 . 1 1 62 62 ASP CB C 13 39.782 0.047 . 1 . . . . 62 ASP CB . 11514 1 280 . 1 1 62 62 ASP N N 15 117.613 0.049 . 1 . . . . 62 ASP N . 11514 1 281 . 1 1 63 63 ALA H H 1 7.957 0.004 . 1 . . . . 63 ALA HN . 11514 1 282 . 1 1 63 63 ALA C C 13 174.272 0 . 1 . . . . 63 ALA CO . 11514 1 283 . 1 1 63 63 ALA CA C 13 50.524 0.055 . 1 . . . . 63 ALA CA . 11514 1 284 . 1 1 63 63 ALA CB C 13 15.625 0 . 1 . . . . 63 ALA CB . 11514 1 285 . 1 1 63 63 ALA N N 15 120.89 0.06 . 1 . . . . 63 ALA N . 11514 1 286 . 1 1 64 64 TYR H H 1 7.223 0.004 . 1 . . . . 64 TYR HN . 11514 1 287 . 1 1 64 64 TYR C C 13 174.668 0 . 1 . . . . 64 TYR CO . 11514 1 288 . 1 1 64 64 TYR CA C 13 55.071 0 . 1 . . . . 64 TYR CA . 11514 1 289 . 1 1 64 64 TYR CB C 13 39.353 0 . 1 . . . . 64 TYR CB . 11514 1 290 . 1 1 64 64 TYR N N 15 117.955 0.027 . 1 . . . . 64 TYR N . 11514 1 291 . 1 1 65 65 ALA C C 13 175.861 0 . 1 . . . . 65 ALA CO . 11514 1 292 . 1 1 65 65 ALA CA C 13 49.879 0 . 1 . . . . 65 ALA CA . 11514 1 293 . 1 1 65 65 ALA CB C 13 21.77 0 . 1 . . . . 65 ALA CB . 11514 1 294 . 1 1 66 66 THR H H 1 8.029 0.005 . 1 . . . . 66 THR HN . 11514 1 295 . 1 1 66 66 THR C C 13 174.689 0.009 . 1 . . . . 66 THR CO . 11514 1 296 . 1 1 66 66 THR CA C 13 62.182 0.034 . 1 . . . . 66 THR CA . 11514 1 297 . 1 1 66 66 THR CB C 13 67.999 0.012 . 1 . . . . 66 THR CB . 11514 1 298 . 1 1 66 66 THR N N 15 113.992 0.069 . 1 . . . . 66 THR N . 11514 1 299 . 1 1 67 67 ALA H H 1 7.335 0.002 . 1 . . . . 67 ALA HN . 11514 1 300 . 1 1 67 67 ALA C C 13 175.749 0.002 . 1 . . . . 67 ALA CO . 11514 1 301 . 1 1 67 67 ALA CA C 13 50.694 0.008 . 1 . . . . 67 ALA CA . 11514 1 302 . 1 1 67 67 ALA CB C 13 21.488 0.083 . 1 . . . . 67 ALA CB . 11514 1 303 . 1 1 67 67 ALA N N 15 121.172 0.059 . 1 . . . . 67 ALA N . 11514 1 304 . 1 1 68 68 TYR H H 1 7.843 0.002 . 1 . . . . 68 TYR HN . 11514 1 305 . 1 1 68 68 TYR C C 13 172.286 0.016 . 1 . . . . 68 TYR CO . 11514 1 306 . 1 1 68 68 TYR CA C 13 56.745 0.005 . 1 . . . . 68 TYR CA . 11514 1 307 . 1 1 68 68 TYR CB C 13 39.359 0.031 . 1 . . . . 68 TYR CB . 11514 1 308 . 1 1 68 68 TYR N N 15 117.26 0.04 . 1 . . . . 68 TYR N . 11514 1 309 . 1 1 69 69 SER H H 1 9.366 0.002 . 1 . . . . 69 SER HN . 11514 1 310 . 1 1 69 69 SER C C 13 173.219 0.019 . 1 . . . . 69 SER CO . 11514 1 311 . 1 1 69 69 SER CA C 13 56.616 0.002 . 1 . . . . 69 SER CA . 11514 1 312 . 1 1 69 69 SER CB C 13 66.818 0.022 . 1 . . . . 69 SER CB . 11514 1 313 . 1 1 69 69 SER N N 15 112.322 0.017 . 1 . . . . 69 SER N . 11514 1 314 . 1 1 70 70 ILE H H 1 9.307 0.002 . 1 . . . . 70 ILE HN . 11514 1 315 . 1 1 70 70 ILE C C 13 175.739 0.013 . 1 . . . . 70 ILE CO . 11514 1 316 . 1 1 70 70 ILE CA C 13 58.825 0.073 . 1 . . . . 70 ILE CA . 11514 1 317 . 1 1 70 70 ILE CB C 13 37.687 0.019 . 1 . . . . 70 ILE CB . 11514 1 318 . 1 1 70 70 ILE N N 15 121.705 0.061 . 1 . . . . 70 ILE N . 11514 1 319 . 1 1 71 71 GLN H H 1 9.469 0.003 . 1 . . . . 71 GLN HN . 11514 1 320 . 1 1 71 71 GLN C C 13 174.518 0 . 1 . . . . 71 GLN CO . 11514 1 321 . 1 1 71 71 GLN CA C 13 52.565 0.069 . 1 . . . . 71 GLN CA . 11514 1 322 . 1 1 71 71 GLN CB C 13 34.449 0.009 . 1 . . . . 71 GLN CB . 11514 1 323 . 1 1 71 71 GLN N N 15 125.548 0.079 . 1 . . . . 71 GLN N . 11514 1 324 . 1 1 72 72 VAL H H 1 9.43 0.004 . 1 . . . . 72 VAL HN . 11514 1 325 . 1 1 72 72 VAL C C 13 175.115 0.006 . 1 . . . . 72 VAL CO . 11514 1 326 . 1 1 72 72 VAL CA C 13 58.374 0.018 . 1 . . . . 72 VAL CA . 11514 1 327 . 1 1 72 72 VAL CB C 13 35.727 0.007 . 1 . . . . 72 VAL CB . 11514 1 328 . 1 1 72 72 VAL N N 15 112.297 0 . 1 . . . . 72 VAL N . 11514 1 329 . 1 1 73 73 SER H H 1 8.452 0.003 . 1 . . . . 73 SER HN . 11514 1 330 . 1 1 73 73 SER C C 13 174.993 0.022 . 1 . . . . 73 SER CO . 11514 1 331 . 1 1 73 73 SER CA C 13 56.533 0.057 . 1 . . . . 73 SER CA . 11514 1 332 . 1 1 73 73 SER CB C 13 65.007 0.071 . 1 . . . . 73 SER CB . 11514 1 333 . 1 1 73 73 SER N N 15 113.626 0.073 . 1 . . . . 73 SER N . 11514 1 334 . 1 1 74 74 ASN H H 1 9.379 0.005 . 1 . . . . 74 ASN HN . 11514 1 335 . 1 1 74 74 ASN C C 13 173.615 0 . 1 . . . . 74 ASN CO . 11514 1 336 . 1 1 74 74 ASN CA C 13 52.686 0.052 . 1 . . . . 74 ASN CA . 11514 1 337 . 1 1 74 74 ASN CB C 13 39.777 0.095 . 1 . . . . 74 ASN CB . 11514 1 338 . 1 1 74 74 ASN N N 15 129.537 0.049 . 1 . . . . 74 ASN N . 11514 1 339 . 1 1 75 75 ASP H H 1 7.716 0.005 . 1 . . . . 75 ASP HN . 11514 1 340 . 1 1 75 75 ASP C C 13 175.394 0.008 . 1 . . . . 75 ASP CO . 11514 1 341 . 1 1 75 75 ASP CA C 13 55.854 0.009 . 1 . . . . 75 ASP CA . 11514 1 342 . 1 1 75 75 ASP CB C 13 41.405 0.091 . 1 . . . . 75 ASP CB . 11514 1 343 . 1 1 75 75 ASP N N 15 121.352 0.075 . 1 . . . . 75 ASP N . 11514 1 344 . 1 1 76 76 SER H H 1 8.257 0.004 . 1 . . . . 76 SER HN . 11514 1 345 . 1 1 76 76 SER C C 13 175.256 0.039 . 1 . . . . 76 SER CO . 11514 1 346 . 1 1 76 76 SER CA C 13 58.746 0.026 . 1 . . . . 76 SER CA . 11514 1 347 . 1 1 76 76 SER CB C 13 63.906 0.042 . 1 . . . . 76 SER CB . 11514 1 348 . 1 1 76 76 SER N N 15 113.785 0.057 . 1 . . . . 76 SER N . 11514 1 349 . 1 1 77 77 GLY H H 1 8.14 0.005 . 1 . . . . 77 GLY HN . 11514 1 350 . 1 1 77 77 GLY C C 13 173.766 0.019 . 1 . . . . 77 GLY CO . 11514 1 351 . 1 1 77 77 GLY CA C 13 44.524 0.094 . 1 . . . . 77 GLY CA . 11514 1 352 . 1 1 77 77 GLY N N 15 109.557 0.009 . 1 . . . . 77 GLY N . 11514 1 353 . 1 1 78 78 SER H H 1 8.423 0.004 . 1 . . . . 78 SER HN . 11514 1 354 . 1 1 78 78 SER C C 13 174.281 0.013 . 1 . . . . 78 SER CO . 11514 1 355 . 1 1 78 78 SER CA C 13 59.732 0.011 . 1 . . . . 78 SER CA . 11514 1 356 . 1 1 78 78 SER CB C 13 63.958 0.045 . 1 . . . . 78 SER CB . 11514 1 357 . 1 1 78 78 SER N N 15 112.68 0.013 . 1 . . . . 78 SER N . 11514 1 358 . 1 1 79 79 THR H H 1 7.727 0.002 . 1 . . . . 79 THR HN . 11514 1 359 . 1 1 79 79 THR C C 13 171.168 0 . 1 . . . . 79 THR CO . 11514 1 360 . 1 1 79 79 THR CA C 13 58.108 0 . 1 . . . . 79 THR CA . 11514 1 361 . 1 1 79 79 THR CB C 13 70.354 0 . 1 . . . . 79 THR CB . 11514 1 362 . 1 1 79 79 THR N N 15 114.838 0 . 1 . . . . 79 THR N . 11514 1 363 . 1 1 80 80 PRO C C 13 175.697 0 . 1 . . . . 80 PRO CO . 11514 1 364 . 1 1 80 80 PRO CA C 13 61.544 0 . 1 . . . . 80 PRO CA . 11514 1 365 . 1 1 80 80 PRO CB C 13 31.081 0 . 1 . . . . 80 PRO CB . 11514 1 366 . 1 1 81 81 THR H H 1 8.507 0.004 . 1 . . . . 81 THR NH . 11514 1 367 . 1 1 81 81 THR C C 13 172.778 0.012 . 1 . . . . 81 THR CO . 11514 1 368 . 1 1 81 81 THR CA C 13 62.391 0.097 . 1 . . . . 81 THR CA . 11514 1 369 . 1 1 81 81 THR CB C 13 70.746 0.039 . 1 . . . . 81 THR CB . 11514 1 370 . 1 1 81 81 THR N N 15 113.737 0.052 . 1 . . . . 81 THR N . 11514 1 371 . 1 1 82 82 ASN H H 1 9.069 0.003 . 1 . . . . 82 ASN HN . 11514 1 372 . 1 1 82 82 ASN C C 13 173.323 0.003 . 1 . . . . 82 ASN CO . 11514 1 373 . 1 1 82 82 ASN CA C 13 52.943 0.005 . 1 . . . . 82 ASN CA . 11514 1 374 . 1 1 82 82 ASN CB C 13 39.276 0.014 . 1 . . . . 82 ASN CB . 11514 1 375 . 1 1 82 82 ASN N N 15 123.475 0.06 . 1 . . . . 82 ASN N . 11514 1 376 . 1 1 83 83 TRP H H 1 8.394 0.004 . 1 . . . . 83 TRP HN . 11514 1 377 . 1 1 83 83 TRP C C 13 176.391 0.019 . 1 . . . . 83 TRP CO . 11514 1 378 . 1 1 83 83 TRP CA C 13 55.219 0.032 . 1 . . . . 83 TRP CA . 11514 1 379 . 1 1 83 83 TRP CB C 13 32.636 0.024 . 1 . . . . 83 TRP CB . 11514 1 380 . 1 1 83 83 TRP N N 15 123.564 0.068 . 1 . . . . 83 TRP N . 11514 1 381 . 1 1 84 84 THR H H 1 9.522 0.002 . 1 . . . . 84 THR HN . 11514 1 382 . 1 1 84 84 THR C C 13 174.598 0.011 . 1 . . . . 84 THR CO . 11514 1 383 . 1 1 84 84 THR CA C 13 61.494 0.008 . 1 . . . . 84 THR CA . 11514 1 384 . 1 1 84 84 THR CB C 13 70.968 0.077 . 1 . . . . 84 THR CB . 11514 1 385 . 1 1 84 84 THR N N 15 120.026 0.065 . 1 . . . . 84 THR N . 11514 1 386 . 1 1 85 85 THR H H 1 9.415 0.004 . 1 . . . . 85 THR HN . 11514 1 387 . 1 1 85 85 THR C C 13 174.308 0.051 . 1 . . . . 85 THR CO . 11514 1 388 . 1 1 85 85 THR CA C 13 64.585 0.011 . 1 . . . . 85 THR CA . 11514 1 389 . 1 1 85 85 THR CB C 13 68.951 0.038 . 1 . . . . 85 THR CB . 11514 1 390 . 1 1 85 85 THR N N 15 126.649 0.069 . 1 . . . . 85 THR N . 11514 1 391 . 1 1 86 86 VAL H H 1 8.695 0.004 . 1 . . . . 86 VAL HN . 11514 1 392 . 1 1 86 86 VAL C C 13 174.797 0.006 . 1 . . . . 86 VAL CO . 11514 1 393 . 1 1 86 86 VAL CA C 13 60.689 0.05 . 1 . . . . 86 VAL CA . 11514 1 394 . 1 1 86 86 VAL CB C 13 32.636 0.057 . 1 . . . . 86 VAL CB . 11514 1 395 . 1 1 86 86 VAL N N 15 119.71 0.034 . 1 . . . . 86 VAL N . 11514 1 396 . 1 1 87 87 TYR H H 1 7.508 0.005 . 1 . . . . 87 TYR HN . 11514 1 397 . 1 1 87 87 TYR C C 13 172.961 0.002 . 1 . . . . 87 TYR CO . 11514 1 398 . 1 1 87 87 TYR CA C 13 58.111 0.04 . 1 . . . . 87 TYR CA . 11514 1 399 . 1 1 87 87 TYR CB C 13 41.902 0.089 . 1 . . . . 87 TYR CB . 11514 1 400 . 1 1 87 87 TYR N N 15 121.382 0.041 . 1 . . . . 87 TYR N . 11514 1 401 . 1 1 88 88 SER H H 1 7.528 0.002 . 1 . . . . 88 SER HN . 11514 1 402 . 1 1 88 88 SER C C 13 170.689 0 . 1 . . . . 88 SER CO . 11514 1 403 . 1 1 88 88 SER CA C 13 57.251 0.061 . 1 . . . . 88 SER CA . 11514 1 404 . 1 1 88 88 SER CB C 13 65.748 0.033 . 1 . . . . 88 SER CB . 11514 1 405 . 1 1 88 88 SER N N 15 121.773 0 . 1 . . . . 88 SER N . 11514 1 406 . 1 1 89 89 THR H H 1 8.025 0.005 . 1 . . . . 89 THR HN . 11514 1 407 . 1 1 89 89 THR C C 13 173.328 0 . 1 . . . . 89 THR CO . 11514 1 408 . 1 1 89 89 THR CA C 13 59.404 0.004 . 1 . . . . 89 THR CA . 11514 1 409 . 1 1 89 89 THR CB C 13 69.855 0.022 . 1 . . . . 89 THR CB . 11514 1 410 . 1 1 89 89 THR N N 15 114.117 0.073 . 1 . . . . 89 THR N . 11514 1 411 . 1 1 90 90 THR H H 1 8.498 0.003 . 1 . . . . 90 THR HN . 11514 1 412 . 1 1 90 90 THR C C 13 175.666 0 . 1 . . . . 90 THR CO . 11514 1 413 . 1 1 90 90 THR CA C 13 62.137 0.019 . 1 . . . . 90 THR CA . 11514 1 414 . 1 1 90 90 THR CB C 13 69.164 0.01 . 1 . . . . 90 THR CB . 11514 1 415 . 1 1 90 90 THR N N 15 116.027 0.013 . 1 . . . . 90 THR N . 11514 1 416 . 1 1 91 91 THR H H 1 8.957 0.003 . 1 . . . . 91 THR HN . 11514 1 417 . 1 1 91 91 THR C C 13 174.898 0.011 . 1 . . . . 91 THR CO . 11514 1 418 . 1 1 91 91 THR CA C 13 59.376 0.024 . 1 . . . . 91 THR CA . 11514 1 419 . 1 1 91 91 THR CB C 13 68.036 0.003 . 1 . . . . 91 THR CB . 11514 1 420 . 1 1 91 91 THR N N 15 116.857 0.024 . 1 . . . . 91 THR N . 11514 1 421 . 1 1 92 92 GLY H H 1 9.608 0.002 . 1 . . . . 92 GLY HN . 11514 1 422 . 1 1 92 92 GLY C C 13 174.135 0 . 1 . . . . 92 GLY CO . 11514 1 423 . 1 1 92 92 GLY CA C 13 46.633 0 . 1 . . . . 92 GLY CA . 11514 1 424 . 1 1 92 92 GLY N N 15 113.889 0.045 . 1 . . . . 92 GLY N . 11514 1 425 . 1 1 97 97 ASP C C 13 172.603 0 . 1 . . . . 97 ASP CO . 11514 1 426 . 1 1 98 98 ASP H H 1 8.803 0.003 . 1 . . . . 98 ASP HN . 11514 1 427 . 1 1 98 98 ASP C C 13 174.797 0.004 . 1 . . . . 98 ASP CO . 11514 1 428 . 1 1 98 98 ASP CA C 13 53.184 0.073 . 1 . . . . 98 ASP CA . 11514 1 429 . 1 1 98 98 ASP CB C 13 41.575 0.031 . 1 . . . . 98 ASP CB . 11514 1 430 . 1 1 98 98 ASP N N 15 126.552 0.053 . 1 . . . . 98 ASP N . 11514 1 431 . 1 1 99 99 ILE H H 1 9.148 0.002 . 1 . . . . 99 ILE HN . 11514 1 432 . 1 1 99 99 ILE C C 13 174.444 0.011 . 1 . . . . 99 ILE CO . 11514 1 433 . 1 1 99 99 ILE CA C 13 60.326 0 . 1 . . . . 99 ILE CA . 11514 1 434 . 1 1 99 99 ILE CB C 13 40.096 0.088 . 1 . . . . 99 ILE CB . 11514 1 435 . 1 1 99 99 ILE N N 15 128.483 0.054 . 1 . . . . 99 ILE N . 11514 1 436 . 1 1 100 100 THR H H 1 8.031 0.004 . 1 . . . . 100 THR HN . 11514 1 437 . 1 1 100 100 THR C C 13 173.264 0.006 . 1 . . . . 100 THR CO . 11514 1 438 . 1 1 100 100 THR CA C 13 60.084 0.033 . 1 . . . . 100 THR CA . 11514 1 439 . 1 1 100 100 THR CB C 13 71.177 0.032 . 1 . . . . 100 THR CB . 11514 1 440 . 1 1 100 100 THR N N 15 118.844 0 . 1 . . . . 100 THR N . 11514 1 441 . 1 1 101 101 PHE H H 1 7.956 0.003 . 1 . . . . 101 PHE HN . 11514 1 442 . 1 1 101 101 PHE C C 13 174.025 0 . 1 . . . . 101 PHE CO . 11514 1 443 . 1 1 101 101 PHE CA C 13 54.778 0.207 . 1 . . . . 101 PHE CA . 11514 1 444 . 1 1 101 101 PHE CB C 13 40.239 0.013 . 1 . . . . 101 PHE CB . 11514 1 445 . 1 1 101 101 PHE N N 15 120.911 0.047 . 1 . . . . 101 PHE N . 11514 1 446 . 1 1 102 102 ALA H H 1 8.445 0.003 . 1 . . . . 102 ALA HN . 11514 1 447 . 1 1 102 102 ALA C C 13 177.252 0 . 1 . . . . 102 ALA CO . 11514 1 448 . 1 1 102 102 ALA CA C 13 52.856 0.032 . 1 . . . . 102 ALA CA . 11514 1 449 . 1 1 102 102 ALA CB C 13 18.25 0.01 . 1 . . . . 102 ALA CB . 11514 1 450 . 1 1 102 102 ALA N N 15 122.21 0.036 . 1 . . . . 102 ALA N . 11514 1 451 . 1 1 103 103 ALA H H 1 8.04 0.004 . 1 . . . . 103 ALA HN . 11514 1 452 . 1 1 103 103 ALA C C 13 178.314 0.007 . 1 . . . . 103 ALA CO . 11514 1 453 . 1 1 103 103 ALA CA C 13 52.816 0.008 . 1 . . . . 103 ALA CA . 11514 1 454 . 1 1 103 103 ALA CB C 13 18.102 0.008 . 1 . . . . 103 ALA CB . 11514 1 455 . 1 1 103 103 ALA N N 15 123.208 0.046 . 1 . . . . 103 ALA N . 11514 1 456 . 1 1 104 104 THR H H 1 9.041 0.003 . 1 . . . . 104 THR HN . 11514 1 457 . 1 1 104 104 THR C C 13 171.845 0.024 . 1 . . . . 104 THR CO . 11514 1 458 . 1 1 104 104 THR CA C 13 60.459 0.026 . 1 . . . . 104 THR CA . 11514 1 459 . 1 1 104 104 THR CB C 13 71.452 0.041 . 1 . . . . 104 THR CB . 11514 1 460 . 1 1 104 104 THR N N 15 118.84 0.032 . 1 . . . . 104 THR N . 11514 1 461 . 1 1 105 105 ASN H H 1 8.263 0.002 . 1 . . . . 105 ASN HN . 11514 1 462 . 1 1 105 105 ASN C C 13 175.179 0.007 . 1 . . . . 105 ASN CO . 11514 1 463 . 1 1 105 105 ASN CA C 13 52.443 0.051 . 1 . . . . 105 ASN CA . 11514 1 464 . 1 1 105 105 ASN CB C 13 38.23 0.044 . 1 . . . . 105 ASN CB . 11514 1 465 . 1 1 105 105 ASN N N 15 124.61 0.055 . 1 . . . . 105 ASN N . 11514 1 466 . 1 1 106 106 ALA H H 1 9.36 0.002 . 1 . . . . 106 ALA HN . 11514 1 467 . 1 1 106 106 ALA C C 13 174.422 0.019 . 1 . . . . 106 ALA CO . 11514 1 468 . 1 1 106 106 ALA CA C 13 52.63 0.047 . 1 . . . . 106 ALA CA . 11514 1 469 . 1 1 106 106 ALA CB C 13 23.532 0.029 . 1 . . . . 106 ALA CB . 11514 1 470 . 1 1 106 106 ALA N N 15 125.42 0.042 . 1 . . . . 106 ALA N . 11514 1 471 . 1 1 107 107 LYS H H 1 8.071 0.003 . 1 . . . . 107 LYS HN . 11514 1 472 . 1 1 107 107 LYS C C 13 173.305 0.013 . 1 . . . . 107 LYS CO . 11514 1 473 . 1 1 107 107 LYS CA C 13 56.59 0.018 . 1 . . . . 107 LYS CA . 11514 1 474 . 1 1 107 107 LYS CB C 13 35.319 0.011 . 1 . . . . 107 LYS CB . 11514 1 475 . 1 1 107 107 LYS N N 15 120.321 0.017 . 1 . . . . 107 LYS N . 11514 1 476 . 1 1 108 108 PHE H H 1 8.227 0.004 . 1 . . . . 108 PHE HN . 11514 1 477 . 1 1 108 108 PHE C C 13 176.044 0.004 . 1 . . . . 108 PHE CO . 11514 1 478 . 1 1 108 108 PHE CA C 13 54.35 0.066 . 1 . . . . 108 PHE CA . 11514 1 479 . 1 1 108 108 PHE CB C 13 43.323 0.057 . 1 . . . . 108 PHE CB . 11514 1 480 . 1 1 108 108 PHE N N 15 113.463 0.01 . 1 . . . . 108 PHE N . 11514 1 481 . 1 1 109 109 VAL H H 1 8.463 0.001 . 1 . . . . 109 VAL HN . 11514 1 482 . 1 1 109 109 VAL C C 13 173.298 0.008 . 1 . . . . 109 VAL CO . 11514 1 483 . 1 1 109 109 VAL CA C 13 60.345 0.048 . 1 . . . . 109 VAL CA . 11514 1 484 . 1 1 109 109 VAL CB C 13 34.652 0.018 . 1 . . . . 109 VAL CB . 11514 1 485 . 1 1 109 109 VAL N N 15 119.429 0.064 . 1 . . . . 109 VAL N . 11514 1 486 . 1 1 110 110 ARG H H 1 9.914 0.003 . 1 . . . . 110 ARG HN . 11514 1 487 . 1 1 110 110 ARG C C 13 174.921 0.019 . 1 . . . . 110 ARG CO . 11514 1 488 . 1 1 110 110 ARG CA C 13 54.445 0.001 . 1 . . . . 110 ARG CA . 11514 1 489 . 1 1 110 110 ARG CB C 13 37.35 0.049 . 1 . . . . 110 ARG CB . 11514 1 490 . 1 1 110 110 ARG N N 15 128.151 0.049 . 1 . . . . 110 ARG N . 11514 1 491 . 1 1 111 111 VAL H H 1 8.51 0.003 . 1 . . . . 111 VAL HN . 11514 1 492 . 1 1 111 111 VAL C C 13 173.29 0.002 . 1 . . . . 111 VAL CO . 11514 1 493 . 1 1 111 111 VAL CA C 13 61.642 0.092 . 1 . . . . 111 VAL CA . 11514 1 494 . 1 1 111 111 VAL CB C 13 32.684 0.058 . 1 . . . . 111 VAL CB . 11514 1 495 . 1 1 111 111 VAL N N 15 124.25 0.077 . 1 . . . . 111 VAL N . 11514 1 496 . 1 1 112 112 TYR H H 1 9.006 0.002 . 1 . . . . 112 TYR HN . 11514 1 497 . 1 1 112 112 TYR C C 13 173.17 0.052 . 1 . . . . 112 TYR CO . 11514 1 498 . 1 1 112 112 TYR CA C 13 56.834 0.015 . 1 . . . . 112 TYR CA . 11514 1 499 . 1 1 112 112 TYR CB C 13 40.54 0.047 . 1 . . . . 112 TYR CB . 11514 1 500 . 1 1 112 112 TYR N N 15 130.696 0.053 . 1 . . . . 112 TYR N . 11514 1 501 . 1 1 113 113 ALA H H 1 9.216 0.004 . 1 . . . . 113 ALA HN . 11514 1 502 . 1 1 113 113 ALA C C 13 174.931 0.017 . 1 . . . . 113 ALA CO . 11514 1 503 . 1 1 113 113 ALA CA C 13 51.53 0.019 . 1 . . . . 113 ALA CA . 11514 1 504 . 1 1 113 113 ALA CB C 13 19.555 0.047 . 1 . . . . 113 ALA CB . 11514 1 505 . 1 1 113 113 ALA N N 15 132.684 0.045 . 1 . . . . 113 ALA N . 11514 1 506 . 1 1 114 114 THR H H 1 7.984 0.004 . 1 . . . . 114 THR HN . 11514 1 507 . 1 1 114 114 THR C C 13 176.55 0.013 . 1 . . . . 114 THR CO . 11514 1 508 . 1 1 114 114 THR CA C 13 61.695 0.014 . 1 . . . . 114 THR CA . 11514 1 509 . 1 1 114 114 THR CB C 13 70.588 0.039 . 1 . . . . 114 THR CB . 11514 1 510 . 1 1 114 114 THR N N 15 106.967 0.06 . 1 . . . . 114 THR N . 11514 1 511 . 1 1 115 115 THR H H 1 7.693 0.004 . 1 . . . . 115 THR HN . 11514 1 512 . 1 1 115 115 THR C C 13 173.76 0.013 . 1 . . . . 115 THR CO . 11514 1 513 . 1 1 115 115 THR CA C 13 63.328 0.093 . 1 . . . . 115 THR CA . 11514 1 514 . 1 1 115 115 THR CB C 13 70.721 0.055 . 1 . . . . 115 THR CB . 11514 1 515 . 1 1 115 115 THR N N 15 117.588 0.024 . 1 . . . . 115 THR N . 11514 1 516 . 1 1 116 116 ARG H H 1 8.413 0.003 . 1 . . . . 116 ARG HN . 11514 1 517 . 1 1 116 116 ARG C C 13 176.692 0.019 . 1 . . . . 116 ARG CO . 11514 1 518 . 1 1 116 116 ARG CA C 13 55.383 0.086 . 1 . . . . 116 ARG CA . 11514 1 519 . 1 1 116 116 ARG CB C 13 33.603 0.009 . 1 . . . . 116 ARG CB . 11514 1 520 . 1 1 116 116 ARG N N 15 128.291 0.056 . 1 . . . . 116 ARG N . 11514 1 521 . 1 1 117 117 ALA H H 1 7.483 0.004 . 1 . . . . 117 ALA HN . 11514 1 522 . 1 1 117 117 ALA C C 13 177.398 0.001 . 1 . . . . 117 ALA CO . 11514 1 523 . 1 1 117 117 ALA CA C 13 52.742 0.058 . 1 . . . . 117 ALA CA . 11514 1 524 . 1 1 117 117 ALA CB C 13 18.479 0.066 . 1 . . . . 117 ALA CB . 11514 1 525 . 1 1 117 117 ALA N N 15 118.463 0.022 . 1 . . . . 117 ALA N . 11514 1 526 . 1 1 118 118 THR H H 1 7.194 0.004 . 1 . . . . 118 THR HN . 11514 1 527 . 1 1 118 118 THR C C 13 173.314 0 . 1 . . . . 118 THR CO . 11514 1 528 . 1 1 118 118 THR CA C 13 59.797 0.067 . 1 . . . . 118 THR CA . 11514 1 529 . 1 1 118 118 THR CB C 13 72.834 0.088 . 1 . . . . 118 THR CB . 11514 1 530 . 1 1 118 118 THR N N 15 106.61 0.015 . 1 . . . . 118 THR N . 11514 1 531 . 1 1 119 119 ALA H H 1 7.818 0.002 . 1 . . . . 119 ALA HN . 11514 1 532 . 1 1 119 119 ALA C C 13 176.445 0.019 . 1 . . . . 119 ALA CO . 11514 1 533 . 1 1 119 119 ALA CA C 13 51.285 0.056 . 1 . . . . 119 ALA CA . 11514 1 534 . 1 1 119 119 ALA CB C 13 17.625 0.023 . 1 . . . . 119 ALA CB . 11514 1 535 . 1 1 119 119 ALA N N 15 118.863 0.036 . 1 . . . . 119 ALA N . 11514 1 536 . 1 1 120 120 TYR H H 1 6.955 0.003 . 1 . . . . 120 TYR HN . 11514 1 537 . 1 1 120 120 TYR C C 13 174.044 0.013 . 1 . . . . 120 TYR CO . 11514 1 538 . 1 1 120 120 TYR CA C 13 55.878 0.025 . 1 . . . . 120 TYR CA . 11514 1 539 . 1 1 120 120 TYR CB C 13 35.98 0.067 . 1 . . . . 120 TYR CB . 11514 1 540 . 1 1 120 120 TYR N N 15 119.338 0 . 1 . . . . 120 TYR N . 11514 1 541 . 1 1 121 121 GLY H H 1 7.688 0.004 . 1 . . . . 121 GLY HN . 11514 1 542 . 1 1 121 121 GLY C C 13 168.789 0.019 . 1 . . . . 121 GLY CO . 11514 1 543 . 1 1 121 121 GLY CA C 13 45.027 0.057 . 1 . . . . 121 GLY CA . 11514 1 544 . 1 1 121 121 GLY N N 15 115.246 0 . 1 . . . . 121 GLY N . 11514 1 545 . 1 1 122 122 TYR H H 1 7.734 0.004 . 1 . . . . 122 TYR HN . 11514 1 546 . 1 1 122 122 TYR C C 13 175.862 0.006 . 1 . . . . 122 TYR CO . 11514 1 547 . 1 1 122 122 TYR CA C 13 55.162 0.037 . 1 . . . . 122 TYR CA . 11514 1 548 . 1 1 122 122 TYR CB C 13 41.76 0.031 . 1 . . . . 122 TYR CB . 11514 1 549 . 1 1 122 122 TYR N N 15 120.988 0.057 . 1 . . . . 122 TYR N . 11514 1 550 . 1 1 123 123 SER H H 1 8.933 0.004 . 1 . . . . 123 SER HN . 11514 1 551 . 1 1 123 123 SER C C 13 172.399 0 . 1 . . . . 123 SER CO . 11514 1 552 . 1 1 123 123 SER CA C 13 55.901 0.008 . 1 . . . . 123 SER CA . 11514 1 553 . 1 1 123 123 SER CB C 13 63.335 0.021 . 1 . . . . 123 SER CB . 11514 1 554 . 1 1 123 123 SER N N 15 113.351 0.011 . 1 . . . . 123 SER N . 11514 1 555 . 1 1 124 124 LEU H H 1 7.55 0.003 . 1 . . . . 124 LEU HN . 11514 1 556 . 1 1 124 124 LEU C C 13 175.321 0 . 1 . . . . 124 LEU CO . 11514 1 557 . 1 1 124 124 LEU CA C 13 53.215 0.031 . 1 . . . . 124 LEU CA . 11514 1 558 . 1 1 124 124 LEU CB C 13 47.144 0.014 . 1 . . . . 124 LEU CB . 11514 1 559 . 1 1 124 124 LEU N N 15 126.052 0.073 . 1 . . . . 124 LEU N . 11514 1 560 . 1 1 125 125 TRP H H 1 8.985 0.003 . 1 . . . . 125 TRP HN . 11514 1 561 . 1 1 125 125 TRP C C 13 178.62 0 . 1 . . . . 125 TRP CO . 11514 1 562 . 1 1 125 125 TRP CA C 13 57.891 0.086 . 1 . . . . 125 TRP CA . 11514 1 563 . 1 1 125 125 TRP CB C 13 30.705 0.081 . 1 . . . . 125 TRP CB . 11514 1 564 . 1 1 125 125 TRP N N 15 123.446 0.06 . 1 . . . . 125 TRP N . 11514 1 565 . 1 1 126 126 GLU H H 1 7.546 0.002 . 1 . . . . 126 GLU HN . 11514 1 566 . 1 1 126 126 GLU C C 13 173.353 0.011 . 1 . . . . 126 GLU CO . 11514 1 567 . 1 1 126 126 GLU CA C 13 55.1 0.048 . 1 . . . . 126 GLU CA . 11514 1 568 . 1 1 126 126 GLU CB C 13 38.161 0.093 . 1 . . . . 126 GLU CB . 11514 1 569 . 1 1 126 126 GLU N N 15 115.092 0.041 . 1 . . . . 126 GLU N . 11514 1 570 . 1 1 127 127 PHE H H 1 8.833 0.004 . 1 . . . . 127 PHE HN . 11514 1 571 . 1 1 127 127 PHE C C 13 172.64 0.026 . 1 . . . . 127 PHE CO . 11514 1 572 . 1 1 127 127 PHE CA C 13 53.316 0.089 . 1 . . . . 127 PHE CA . 11514 1 573 . 1 1 127 127 PHE CB C 13 40.064 0.043 . 1 . . . . 127 PHE CB . 11514 1 574 . 1 1 127 127 PHE N N 15 126.018 0.022 . 1 . . . . 127 PHE N . 11514 1 575 . 1 1 128 128 GLU H H 1 9.299 0.003 . 1 . . . . 128 GLU HN . 11514 1 576 . 1 1 128 128 GLU C C 13 175.758 0.026 . 1 . . . . 128 GLU CO . 11514 1 577 . 1 1 128 128 GLU CA C 13 53.623 0.035 . 1 . . . . 128 GLU CA . 11514 1 578 . 1 1 128 128 GLU CB C 13 32.933 0.063 . 1 . . . . 128 GLU CB . 11514 1 579 . 1 1 128 128 GLU N N 15 123.34 0 . 1 . . . . 128 GLU N . 11514 1 580 . 1 1 129 129 VAL H H 1 7.111 0.003 . 1 . . . . 129 VAL HN . 11514 1 581 . 1 1 129 129 VAL C C 13 172.076 0.006 . 1 . . . . 129 VAL CO . 11514 1 582 . 1 1 129 129 VAL CA C 13 61.015 0.044 . 1 . . . . 129 VAL CA . 11514 1 583 . 1 1 129 129 VAL CB C 13 35.864 0.056 . 1 . . . . 129 VAL CB . 11514 1 584 . 1 1 129 129 VAL N N 15 119.354 0 . 1 . . . . 129 VAL N . 11514 1 585 . 1 1 130 130 TYR H H 1 9.263 0.004 . 1 . . . . 130 TYR HN . 11514 1 586 . 1 1 130 130 TYR C C 13 174.708 0.001 . 1 . . . . 130 TYR CO . 11514 1 587 . 1 1 130 130 TYR CA C 13 56.45 0.021 . 1 . . . . 130 TYR CA . 11514 1 588 . 1 1 130 130 TYR CB C 13 43.065 0.068 . 1 . . . . 130 TYR CB . 11514 1 589 . 1 1 130 130 TYR N N 15 123.004 0.08 . 1 . . . . 130 TYR N . 11514 1 590 . 1 1 131 131 GLY H H 1 9.021 0.002 . 1 . . . . 131 GLY HN . 11514 1 591 . 1 1 131 131 GLY C C 13 179.495 0 . 1 . . . . 131 GLY CO . 11514 1 592 . 1 1 131 131 GLY CA C 13 46.73 0 . 1 . . . . 131 GLY CA . 11514 1 593 . 1 1 131 131 GLY N N 15 114.752 0.035 . 1 . . . . 131 GLY N . 11514 1 stop_ save_