data_50004 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50004 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human Leptin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-21 _Entry.Accession_date 2019-08-21 _Entry.Last_release_date 2019-08-23 _Entry.Original_release_date 2019-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Jens Danielsson . . . 0000-0002-6048-6896 50004 2 Jeffrey Noel . K. . . 50004 3 Brendan Duggan . . . . 50004 4 Mikael Oliveberg . . . . 50004 5 Jose Onuchic . N. . . 50004 6 Patricia Jennings . A. . . 50004 7 Ellinor Haglund . . . . 50004 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Oliveberg group; Stockholm University' . 50004 2 . 'Haglund group; University of Hawaii' . 50004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 395 50004 '15N chemical shifts' 137 50004 '1H chemical shifts' 138 50004 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 . . 2020-09-21 . original BMRB . 50004 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50004 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32081588 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Pierced Lasso Topology Leptin has a Bolt on Dynamic Domain Composed by the Disordered Loops I and III ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 432 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 3050 _Citation.Page_last 3063 _Citation.Year 2020 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jens Danielsson J. . . . 50004 1 2 'Jeffrey Kenneth' Noel J. K. . . 50004 1 3 'Jennifer Michelle' Simien J. M. . . 50004 1 4 'Brendan Michael' Duggan B. M. . . 50004 1 5 Mikael Oliveberg M. . . . 50004 1 6 'Jose Nelson' Onuchic J. N. . . 50004 1 7 'Patricia Ann' Jennings P. A. . . 50004 1 8 Ellinor Haglund E. . . . 50004 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Conformational Dynamics' 50004 1 Leptin 50004 1 NMR 50004 1 Obesity 50004 1 'Protein Folding' 50004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50004 _Assembly.ID 1 _Assembly.Name 'leptin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _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 'leptin monomer' 1 $entity_1 . . yes native no no . . . 50004 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 96 96 SG . 1 . 1 CYS 146 146 SG . . . . . . . . . . . . 50004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50004 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VPIQKVQDDTKTLIKTIVTR INDISHTQSVSSKQKVTGLD FIPGLHPILTLSKMDQTLAV YQQILTSMPSRNVIQISNDL ENLRDLLHVLAFSKSCHLPE ASGLETLDSLGGVLEASGYS TEVVALSRLQGSLQDMLEQL DLSPGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'W100E W138E' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15912.08 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Furthermore, leptin plays a major role in other proteinopathies such as cancer, marked hyperphagia, impaired immune function, and inflammation. ; 50004 1 'Leptin is a signalling hormone, mostly known for its role in energy expenditure and satiety.' 50004 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 . VAL . 50004 1 2 . PRO . 50004 1 3 . ILE . 50004 1 4 . GLN . 50004 1 5 . LYS . 50004 1 6 . VAL . 50004 1 7 . GLN . 50004 1 8 . ASP . 50004 1 9 . ASP . 50004 1 10 . THR . 50004 1 11 . LYS . 50004 1 12 . THR . 50004 1 13 . LEU . 50004 1 14 . ILE . 50004 1 15 . LYS . 50004 1 16 . THR . 50004 1 17 . ILE . 50004 1 18 . VAL . 50004 1 19 . THR . 50004 1 20 . ARG . 50004 1 21 . ILE . 50004 1 22 . ASN . 50004 1 23 . ASP . 50004 1 24 . ILE . 50004 1 25 . SER . 50004 1 26 . HIS . 50004 1 27 . THR . 50004 1 28 . GLN . 50004 1 29 . SER . 50004 1 30 . VAL . 50004 1 31 . SER . 50004 1 32 . SER . 50004 1 33 . LYS . 50004 1 34 . GLN . 50004 1 35 . LYS . 50004 1 36 . VAL . 50004 1 37 . THR . 50004 1 38 . GLY . 50004 1 39 . LEU . 50004 1 40 . ASP . 50004 1 41 . PHE . 50004 1 42 . ILE . 50004 1 43 . PRO . 50004 1 44 . GLY . 50004 1 45 . LEU . 50004 1 46 . HIS . 50004 1 47 . PRO . 50004 1 48 . ILE . 50004 1 49 . LEU . 50004 1 50 . THR . 50004 1 51 . LEU . 50004 1 52 . SER . 50004 1 53 . LYS . 50004 1 54 . MET . 50004 1 55 . ASP . 50004 1 56 . GLN . 50004 1 57 . THR . 50004 1 58 . LEU . 50004 1 59 . ALA . 50004 1 60 . VAL . 50004 1 61 . TYR . 50004 1 62 . GLN . 50004 1 63 . GLN . 50004 1 64 . ILE . 50004 1 65 . LEU . 50004 1 66 . THR . 50004 1 67 . SER . 50004 1 68 . MET . 50004 1 69 . PRO . 50004 1 70 . SER . 50004 1 71 . ARG . 50004 1 72 . ASN . 50004 1 73 . VAL . 50004 1 74 . ILE . 50004 1 75 . GLN . 50004 1 76 . ILE . 50004 1 77 . SER . 50004 1 78 . ASN . 50004 1 79 . ASP . 50004 1 80 . LEU . 50004 1 81 . GLU . 50004 1 82 . ASN . 50004 1 83 . LEU . 50004 1 84 . ARG . 50004 1 85 . ASP . 50004 1 86 . LEU . 50004 1 87 . LEU . 50004 1 88 . HIS . 50004 1 89 . VAL . 50004 1 90 . LEU . 50004 1 91 . ALA . 50004 1 92 . PHE . 50004 1 93 . SER . 50004 1 94 . LYS . 50004 1 95 . SER . 50004 1 96 . CYS . 50004 1 97 . HIS . 50004 1 98 . LEU . 50004 1 99 . PRO . 50004 1 100 . GLU . 50004 1 101 . ALA . 50004 1 102 . SER . 50004 1 103 . GLY . 50004 1 104 . LEU . 50004 1 105 . GLU . 50004 1 106 . THR . 50004 1 107 . LEU . 50004 1 108 . ASP . 50004 1 109 . SER . 50004 1 110 . LEU . 50004 1 111 . GLY . 50004 1 112 . GLY . 50004 1 113 . VAL . 50004 1 114 . LEU . 50004 1 115 . GLU . 50004 1 116 . ALA . 50004 1 117 . SER . 50004 1 118 . GLY . 50004 1 119 . TYR . 50004 1 120 . SER . 50004 1 121 . THR . 50004 1 122 . GLU . 50004 1 123 . VAL . 50004 1 124 . VAL . 50004 1 125 . ALA . 50004 1 126 . LEU . 50004 1 127 . SER . 50004 1 128 . ARG . 50004 1 129 . LEU . 50004 1 130 . GLN . 50004 1 131 . GLY . 50004 1 132 . SER . 50004 1 133 . LEU . 50004 1 134 . GLN . 50004 1 135 . ASP . 50004 1 136 . MET . 50004 1 137 . LEU . 50004 1 138 . GLU . 50004 1 139 . GLN . 50004 1 140 . LEU . 50004 1 141 . ASP . 50004 1 142 . LEU . 50004 1 143 . SER . 50004 1 144 . PRO . 50004 1 145 . GLY . 50004 1 146 . CYS . 50004 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 . VAL 1 1 50004 1 . PRO 2 2 50004 1 . ILE 3 3 50004 1 . GLN 4 4 50004 1 . LYS 5 5 50004 1 . VAL 6 6 50004 1 . GLN 7 7 50004 1 . ASP 8 8 50004 1 . ASP 9 9 50004 1 . THR 10 10 50004 1 . LYS 11 11 50004 1 . THR 12 12 50004 1 . LEU 13 13 50004 1 . ILE 14 14 50004 1 . LYS 15 15 50004 1 . THR 16 16 50004 1 . ILE 17 17 50004 1 . VAL 18 18 50004 1 . THR 19 19 50004 1 . ARG 20 20 50004 1 . ILE 21 21 50004 1 . ASN 22 22 50004 1 . ASP 23 23 50004 1 . ILE 24 24 50004 1 . SER 25 25 50004 1 . HIS 26 26 50004 1 . THR 27 27 50004 1 . GLN 28 28 50004 1 . SER 29 29 50004 1 . VAL 30 30 50004 1 . SER 31 31 50004 1 . SER 32 32 50004 1 . LYS 33 33 50004 1 . GLN 34 34 50004 1 . LYS 35 35 50004 1 . VAL 36 36 50004 1 . THR 37 37 50004 1 . GLY 38 38 50004 1 . LEU 39 39 50004 1 . ASP 40 40 50004 1 . PHE 41 41 50004 1 . ILE 42 42 50004 1 . PRO 43 43 50004 1 . GLY 44 44 50004 1 . LEU 45 45 50004 1 . HIS 46 46 50004 1 . PRO 47 47 50004 1 . ILE 48 48 50004 1 . LEU 49 49 50004 1 . THR 50 50 50004 1 . LEU 51 51 50004 1 . SER 52 52 50004 1 . LYS 53 53 50004 1 . MET 54 54 50004 1 . ASP 55 55 50004 1 . GLN 56 56 50004 1 . THR 57 57 50004 1 . LEU 58 58 50004 1 . ALA 59 59 50004 1 . VAL 60 60 50004 1 . TYR 61 61 50004 1 . GLN 62 62 50004 1 . GLN 63 63 50004 1 . ILE 64 64 50004 1 . LEU 65 65 50004 1 . THR 66 66 50004 1 . SER 67 67 50004 1 . MET 68 68 50004 1 . PRO 69 69 50004 1 . SER 70 70 50004 1 . ARG 71 71 50004 1 . ASN 72 72 50004 1 . VAL 73 73 50004 1 . ILE 74 74 50004 1 . GLN 75 75 50004 1 . ILE 76 76 50004 1 . SER 77 77 50004 1 . ASN 78 78 50004 1 . ASP 79 79 50004 1 . LEU 80 80 50004 1 . GLU 81 81 50004 1 . ASN 82 82 50004 1 . LEU 83 83 50004 1 . ARG 84 84 50004 1 . ASP 85 85 50004 1 . LEU 86 86 50004 1 . LEU 87 87 50004 1 . HIS 88 88 50004 1 . VAL 89 89 50004 1 . LEU 90 90 50004 1 . ALA 91 91 50004 1 . PHE 92 92 50004 1 . SER 93 93 50004 1 . LYS 94 94 50004 1 . SER 95 95 50004 1 . CYS 96 96 50004 1 . HIS 97 97 50004 1 . LEU 98 98 50004 1 . PRO 99 99 50004 1 . GLU 100 100 50004 1 . ALA 101 101 50004 1 . SER 102 102 50004 1 . GLY 103 103 50004 1 . LEU 104 104 50004 1 . GLU 105 105 50004 1 . THR 106 106 50004 1 . LEU 107 107 50004 1 . ASP 108 108 50004 1 . SER 109 109 50004 1 . LEU 110 110 50004 1 . GLY 111 111 50004 1 . GLY 112 112 50004 1 . VAL 113 113 50004 1 . LEU 114 114 50004 1 . GLU 115 115 50004 1 . ALA 116 116 50004 1 . SER 117 117 50004 1 . GLY 118 118 50004 1 . TYR 119 119 50004 1 . SER 120 120 50004 1 . THR 121 121 50004 1 . GLU 122 122 50004 1 . VAL 123 123 50004 1 . VAL 124 124 50004 1 . ALA 125 125 50004 1 . LEU 126 126 50004 1 . SER 127 127 50004 1 . ARG 128 128 50004 1 . LEU 129 129 50004 1 . GLN 130 130 50004 1 . GLY 131 131 50004 1 . SER 132 132 50004 1 . LEU 133 133 50004 1 . GLN 134 134 50004 1 . ASP 135 135 50004 1 . MET 136 136 50004 1 . LEU 137 137 50004 1 . GLU 138 138 50004 1 . GLN 139 139 50004 1 . LEU 140 140 50004 1 . ASP 141 141 50004 1 . LEU 142 142 50004 1 . SER 143 143 50004 1 . PRO 144 144 50004 1 . GLY 145 145 50004 1 . CYS 146 146 50004 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50004 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50004 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50004 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-3a . . . 50004 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50004 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM Mes buffer at pH 6.3' _Sample.Aggregate_sample_number 1 _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 'leptin monomer' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 50004 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 50004 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50004 1 4 DSS 'natural abundance' . . . . . . 40 . . uM . . . . 50004 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 50004 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.01 . M 50004 1 pH 6.3 . pH 50004 1 pressure 1 . atm 50004 1 temperature 298 . K 50004 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50004 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50004 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'NMR assignment' 50004 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50004 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50004 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50004 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50004 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50004 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50004 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50004 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50004 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 'TROSY offset: amide protons.' _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' . . . 50004 1 2 '3D CBCA(CO)NH' . . . 50004 1 3 '3D HNCACB' . . . 50004 1 4 '3D HNCO' . . . 50004 1 5 '3D HCACO' . . . 50004 1 6 '3D HNCA' . . . 50004 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO C C 13 177.727 0.00 . 1 . . . . . 2 PRO C . 50004 1 2 . 1 . 1 3 3 ILE H H 1 8.145 0.00 . 1 . . . . . 3 ILE H . 50004 1 3 . 1 . 1 3 3 ILE C C 13 176.251 0.00 . 1 . . . . . 3 ILE C . 50004 1 4 . 1 . 1 3 3 ILE CA C 13 62.397 0.00 . 1 . . . . . 3 ILE CA . 50004 1 5 . 1 . 1 3 3 ILE CB C 13 38.647 0.00 . 1 . . . . . 3 ILE CB . 50004 1 6 . 1 . 1 3 3 ILE N N 15 123.185 0.00 . 1 . . . . . 3 ILE N . 50004 1 7 . 1 . 1 4 4 GLN H H 1 8.649 0.00 . 1 . . . . . 4 GLN H . 50004 1 8 . 1 . 1 4 4 GLN C C 13 176.870 0.00 . 1 . . . . . 4 GLN C . 50004 1 9 . 1 . 1 4 4 GLN CB C 13 28.763 0.00 . 1 . . . . . 4 GLN CB . 50004 1 10 . 1 . 1 4 4 GLN N N 15 123.981 0.00 . 1 . . . . . 4 GLN N . 50004 1 11 . 1 . 1 5 5 LYS H H 1 8.040 0.00 . 1 . . . . . 5 LYS H . 50004 1 12 . 1 . 1 5 5 LYS C C 13 177.599 0.01 . 1 . . . . . 5 LYS C . 50004 1 13 . 1 . 1 5 5 LYS CA C 13 58.361 0.01 . 1 . . . . . 5 LYS CA . 50004 1 14 . 1 . 1 5 5 LYS CB C 13 32.562 0.00 . 1 . . . . . 5 LYS CB . 50004 1 15 . 1 . 1 5 5 LYS N N 15 121.341 0.08 . 1 . . . . . 5 LYS N . 50004 1 16 . 1 . 1 6 6 VAL H H 1 7.768 0.00 . 1 . . . . . 6 VAL H . 50004 1 17 . 1 . 1 6 6 VAL C C 13 179.278 0.01 . 1 . . . . . 6 VAL C . 50004 1 18 . 1 . 1 6 6 VAL CA C 13 65.669 0.03 . 1 . . . . . 6 VAL CA . 50004 1 19 . 1 . 1 6 6 VAL CB C 13 31.618 0.00 . 1 . . . . . 6 VAL CB . 50004 1 20 . 1 . 1 6 6 VAL N N 15 118.398 0.01 . 1 . . . . . 6 VAL N . 50004 1 21 . 1 . 1 7 7 GLN H H 1 8.510 0.00 . 1 . . . . . 7 GLN H . 50004 1 22 . 1 . 1 7 7 GLN C C 13 174.154 0.00 . 1 . . . . . 7 GLN C . 50004 1 23 . 1 . 1 7 7 GLN CA C 13 61.181 0.00 . 1 . . . . . 7 GLN CA . 50004 1 24 . 1 . 1 7 7 GLN CB C 13 28.596 0.16 . 1 . . . . . 7 GLN CB . 50004 1 25 . 1 . 1 7 7 GLN N N 15 123.401 0.00 . 1 . . . . . 7 GLN N . 50004 1 26 . 1 . 1 8 8 ASP H H 1 8.039 0.00 . 1 . . . . . 8 ASP H . 50004 1 27 . 1 . 1 8 8 ASP C C 13 176.876 0.12 . 1 . . . . . 8 ASP C . 50004 1 28 . 1 . 1 8 8 ASP CA C 13 55.109 0.00 . 1 . . . . . 8 ASP CA . 50004 1 29 . 1 . 1 8 8 ASP CB C 13 42.352 0.01 . 1 . . . . . 8 ASP CB . 50004 1 30 . 1 . 1 8 8 ASP N N 15 121.186 0.09 . 1 . . . . . 8 ASP N . 50004 1 31 . 1 . 1 9 9 ASP H H 1 8.219 0.00 . 1 . . . . . 9 ASP H . 50004 1 32 . 1 . 1 9 9 ASP C C 13 175.772 0.24 . 1 . . . . . 9 ASP C . 50004 1 33 . 1 . 1 9 9 ASP CB C 13 41.125 0.00 . 1 . . . . . 9 ASP CB . 50004 1 34 . 1 . 1 9 9 ASP N N 15 119.909 0.00 . 1 . . . . . 9 ASP N . 50004 1 35 . 1 . 1 10 10 THR H H 1 8.308 0.00 . 1 . . . . . 10 THR H . 50004 1 36 . 1 . 1 10 10 THR C C 13 174.955 0.00 . 1 . . . . . 10 THR C . 50004 1 37 . 1 . 1 10 10 THR N N 15 117.543 0.21 . 1 . . . . . 10 THR N . 50004 1 38 . 1 . 1 11 11 LYS C C 13 178.493 0.00 . 1 . . . . . 11 LYS C . 50004 1 39 . 1 . 1 11 11 LYS CA C 13 60.997 0.00 . 1 . . . . . 11 LYS CA . 50004 1 40 . 1 . 1 11 11 LYS CB C 13 32.347 0.00 . 1 . . . . . 11 LYS CB . 50004 1 41 . 1 . 1 12 12 THR H H 1 8.467 0.00 . 1 . . . . . 12 THR H . 50004 1 42 . 1 . 1 12 12 THR C C 13 176.394 0.00 . 1 . . . . . 12 THR C . 50004 1 43 . 1 . 1 12 12 THR CA C 13 66.874 0.02 . 1 . . . . . 12 THR CA . 50004 1 44 . 1 . 1 12 12 THR CB C 13 68.588 0.00 . 1 . . . . . 12 THR CB . 50004 1 45 . 1 . 1 12 12 THR N N 15 115.843 0.01 . 1 . . . . . 12 THR N . 50004 1 46 . 1 . 1 13 13 LEU H H 1 7.933 0.00 . 1 . . . . . 13 LEU H . 50004 1 47 . 1 . 1 13 13 LEU CA C 13 58.180 0.08 . 1 . . . . . 13 LEU CA . 50004 1 48 . 1 . 1 13 13 LEU CB C 13 40.795 0.00 . 1 . . . . . 13 LEU CB . 50004 1 49 . 1 . 1 13 13 LEU N N 15 123.743 0.01 . 1 . . . . . 13 LEU N . 50004 1 50 . 1 . 1 14 14 ILE H H 1 8.310 0.00 . 1 . . . . . 14 ILE H . 50004 1 51 . 1 . 1 14 14 ILE C C 13 177.564 0.01 . 1 . . . . . 14 ILE C . 50004 1 52 . 1 . 1 14 14 ILE CA C 13 67.900 0.00 . 1 . . . . . 14 ILE CA . 50004 1 53 . 1 . 1 14 14 ILE CB C 13 37.522 0.02 . 1 . . . . . 14 ILE CB . 50004 1 54 . 1 . 1 14 14 ILE N N 15 118.959 0.01 . 1 . . . . . 14 ILE N . 50004 1 55 . 1 . 1 15 15 LYS H H 1 8.086 0.00 . 1 . . . . . 15 LYS H . 50004 1 56 . 1 . 1 15 15 LYS C C 13 179.655 0.01 . 1 . . . . . 15 LYS C . 50004 1 57 . 1 . 1 15 15 LYS CA C 13 60.597 0.00 . 1 . . . . . 15 LYS CA . 50004 1 58 . 1 . 1 15 15 LYS CB C 13 32.144 0.01 . 1 . . . . . 15 LYS CB . 50004 1 59 . 1 . 1 15 15 LYS N N 15 117.652 0.01 . 1 . . . . . 15 LYS N . 50004 1 60 . 1 . 1 16 16 THR H H 1 8.258 0.00 . 1 . . . . . 16 THR H . 50004 1 61 . 1 . 1 16 16 THR C C 13 176.356 0.00 . 1 . . . . . 16 THR C . 50004 1 62 . 1 . 1 16 16 THR CA C 13 66.893 0.00 . 1 . . . . . 16 THR CA . 50004 1 63 . 1 . 1 16 16 THR CB C 13 68.832 0.00 . 1 . . . . . 16 THR CB . 50004 1 64 . 1 . 1 16 16 THR N N 15 117.950 0.00 . 1 . . . . . 16 THR N . 50004 1 65 . 1 . 1 17 17 ILE H H 1 8.420 0.00 . 1 . . . . . 17 ILE H . 50004 1 66 . 1 . 1 17 17 ILE C C 13 177.853 0.00 . 1 . . . . . 17 ILE C . 50004 1 67 . 1 . 1 17 17 ILE CA C 13 66.470 0.03 . 1 . . . . . 17 ILE CA . 50004 1 68 . 1 . 1 17 17 ILE CB C 13 38.258 0.02 . 1 . . . . . 17 ILE CB . 50004 1 69 . 1 . 1 17 17 ILE N N 15 123.828 0.01 . 1 . . . . . 17 ILE N . 50004 1 70 . 1 . 1 18 18 VAL H H 1 8.636 0.00 . 1 . . . . . 18 VAL H . 50004 1 71 . 1 . 1 18 18 VAL C C 13 178.362 0.01 . 1 . . . . . 18 VAL C . 50004 1 72 . 1 . 1 18 18 VAL CA C 13 68.183 0.08 . 1 . . . . . 18 VAL CA . 50004 1 73 . 1 . 1 18 18 VAL CB C 13 31.698 0.00 . 1 . . . . . 18 VAL CB . 50004 1 74 . 1 . 1 18 18 VAL N N 15 119.547 0.00 . 1 . . . . . 18 VAL N . 50004 1 75 . 1 . 1 19 19 THR H H 1 8.053 0.00 . 1 . . . . . 19 THR H . 50004 1 76 . 1 . 1 19 19 THR C C 13 175.919 0.01 . 1 . . . . . 19 THR C . 50004 1 77 . 1 . 1 19 19 THR CB C 13 66.956 0.01 . 1 . . . . . 19 THR CB . 50004 1 78 . 1 . 1 19 19 THR N N 15 116.242 0.01 . 1 . . . . . 19 THR N . 50004 1 79 . 1 . 1 20 20 ARG H H 1 8.053 0.00 . 1 . . . . . 20 ARG H . 50004 1 80 . 1 . 1 20 20 ARG C C 13 179.528 0.00 . 1 . . . . . 20 ARG C . 50004 1 81 . 1 . 1 20 20 ARG CA C 13 59.823 0.02 . 1 . . . . . 20 ARG CA . 50004 1 82 . 1 . 1 20 20 ARG CB C 13 30.081 0.02 . 1 . . . . . 20 ARG CB . 50004 1 83 . 1 . 1 20 20 ARG N N 15 122.522 0.00 . 1 . . . . . 20 ARG N . 50004 1 84 . 1 . 1 21 21 ILE H H 1 8.450 0.00 . 1 . . . . . 21 ILE H . 50004 1 85 . 1 . 1 21 21 ILE C C 13 178.231 0.01 . 1 . . . . . 21 ILE C . 50004 1 86 . 1 . 1 21 21 ILE CA C 13 66.259 0.01 . 1 . . . . . 21 ILE CA . 50004 1 87 . 1 . 1 21 21 ILE CB C 13 38.259 0.00 . 1 . . . . . 21 ILE CB . 50004 1 88 . 1 . 1 21 21 ILE N N 15 118.834 0.01 . 1 . . . . . 21 ILE N . 50004 1 89 . 1 . 1 22 22 ASN H H 1 8.045 0.00 . 1 . . . . . 22 ASN H . 50004 1 90 . 1 . 1 22 22 ASN C C 13 177.446 0.01 . 1 . . . . . 22 ASN C . 50004 1 91 . 1 . 1 22 22 ASN CA C 13 56.329 0.00 . 1 . . . . . 22 ASN CA . 50004 1 92 . 1 . 1 22 22 ASN CB C 13 38.373 0.01 . 1 . . . . . 22 ASN CB . 50004 1 93 . 1 . 1 22 22 ASN N N 15 120.048 0.00 . 1 . . . . . 22 ASN N . 50004 1 94 . 1 . 1 23 23 ASP H H 1 8.047 0.00 . 1 . . . . . 23 ASP H . 50004 1 95 . 1 . 1 23 23 ASP C C 13 178.334 0.00 . 1 . . . . . 23 ASP C . 50004 1 96 . 1 . 1 23 23 ASP CA C 13 56.992 0.00 . 1 . . . . . 23 ASP CA . 50004 1 97 . 1 . 1 23 23 ASP CB C 13 40.790 0.00 . 1 . . . . . 23 ASP CB . 50004 1 98 . 1 . 1 23 23 ASP N N 15 119.608 0.16 . 1 . . . . . 23 ASP N . 50004 1 99 . 1 . 1 24 24 ILE H H 1 7.794 0.00 . 1 . . . . . 24 ILE H . 50004 1 100 . 1 . 1 24 24 ILE C C 13 177.534 0.00 . 1 . . . . . 24 ILE C . 50004 1 101 . 1 . 1 24 24 ILE CA C 13 63.664 0.00 . 1 . . . . . 24 ILE CA . 50004 1 102 . 1 . 1 24 24 ILE CB C 13 38.853 0.00 . 1 . . . . . 24 ILE CB . 50004 1 103 . 1 . 1 24 24 ILE N N 15 118.303 0.01 . 1 . . . . . 24 ILE N . 50004 1 104 . 1 . 1 25 25 SER H H 1 8.184 0.00 . 1 . . . . . 25 SER H . 50004 1 105 . 1 . 1 25 25 SER C C 13 174.843 0.00 . 1 . . . . . 25 SER C . 50004 1 106 . 1 . 1 25 25 SER CA C 13 59.500 0.03 . 1 . . . . . 25 SER CA . 50004 1 107 . 1 . 1 25 25 SER CB C 13 63.816 0.01 . 1 . . . . . 25 SER CB . 50004 1 108 . 1 . 1 25 25 SER N N 15 115.364 0.01 . 1 . . . . . 25 SER N . 50004 1 109 . 1 . 1 26 26 HIS H H 1 8.137 0.00 . 1 . . . . . 26 HIS H . 50004 1 110 . 1 . 1 26 26 HIS C C 13 175.354 0.00 . 1 . . . . . 26 HIS C . 50004 1 111 . 1 . 1 26 26 HIS CA C 13 56.636 0.00 . 1 . . . . . 26 HIS CA . 50004 1 112 . 1 . 1 26 26 HIS CB C 13 28.249 0.00 . 1 . . . . . 26 HIS CB . 50004 1 113 . 1 . 1 26 26 HIS N N 15 119.059 0.00 . 1 . . . . . 26 HIS N . 50004 1 114 . 1 . 1 27 27 THR H H 1 7.985 0.00 . 1 . . . . . 27 THR H . 50004 1 115 . 1 . 1 27 27 THR C C 13 174.827 0.00 . 1 . . . . . 27 THR C . 50004 1 116 . 1 . 1 27 27 THR CA C 13 62.496 0.03 . 1 . . . . . 27 THR CA . 50004 1 117 . 1 . 1 27 27 THR CB C 13 69.810 0.01 . 1 . . . . . 27 THR CB . 50004 1 118 . 1 . 1 27 27 THR N N 15 112.981 0.01 . 1 . . . . . 27 THR N . 50004 1 119 . 1 . 1 28 28 GLN H H 1 8.275 0.00 . 1 . . . . . 28 GLN H . 50004 1 120 . 1 . 1 28 28 GLN C C 13 176.127 0.00 . 1 . . . . . 28 GLN C . 50004 1 121 . 1 . 1 28 28 GLN CA C 13 56.040 0.00 . 1 . . . . . 28 GLN CA . 50004 1 122 . 1 . 1 28 28 GLN CB C 13 29.524 0.00 . 1 . . . . . 28 GLN CB . 50004 1 123 . 1 . 1 28 28 GLN N N 15 121.571 0.01 . 1 . . . . . 28 GLN N . 50004 1 124 . 1 . 1 29 29 SER H H 1 8.269 0.00 . 1 . . . . . 29 SER H . 50004 1 125 . 1 . 1 29 29 SER C C 13 174.820 0.01 . 1 . . . . . 29 SER C . 50004 1 126 . 1 . 1 29 29 SER CA C 13 58.566 0.01 . 1 . . . . . 29 SER CA . 50004 1 127 . 1 . 1 29 29 SER CB C 13 63.714 0.00 . 1 . . . . . 29 SER CB . 50004 1 128 . 1 . 1 29 29 SER N N 15 116.700 0.00 . 1 . . . . . 29 SER N . 50004 1 129 . 1 . 1 30 30 VAL H H 1 8.087 0.00 . 1 . . . . . 30 VAL H . 50004 1 130 . 1 . 1 30 30 VAL C C 13 176.355 0.13 . 1 . . . . . 30 VAL C . 50004 1 131 . 1 . 1 30 30 VAL CA C 13 62.595 0.00 . 1 . . . . . 30 VAL CA . 50004 1 132 . 1 . 1 30 30 VAL CB C 13 32.716 0.00 . 1 . . . . . 30 VAL CB . 50004 1 133 . 1 . 1 30 30 VAL N N 15 121.291 0.00 . 1 . . . . . 30 VAL N . 50004 1 134 . 1 . 1 31 31 SER H H 1 8.276 0.00 . 1 . . . . . 31 SER H . 50004 1 135 . 1 . 1 31 31 SER C C 13 174.925 0.01 . 1 . . . . . 31 SER C . 50004 1 136 . 1 . 1 31 31 SER CA C 13 58.532 0.00 . 1 . . . . . 31 SER CA . 50004 1 137 . 1 . 1 31 31 SER CB C 13 63.821 0.00 . 1 . . . . . 31 SER CB . 50004 1 138 . 1 . 1 31 31 SER N N 15 118.432 0.01 . 1 . . . . . 31 SER N . 50004 1 139 . 1 . 1 32 32 SER H H 1 8.244 0.00 . 1 . . . . . 32 SER H . 50004 1 140 . 1 . 1 32 32 SER C C 13 174.644 0.13 . 1 . . . . . 32 SER C . 50004 1 141 . 1 . 1 32 32 SER CA C 13 58.709 0.01 . 1 . . . . . 32 SER CA . 50004 1 142 . 1 . 1 32 32 SER CB C 13 63.763 0.01 . 1 . . . . . 32 SER CB . 50004 1 143 . 1 . 1 32 32 SER N N 15 117.864 0.01 . 1 . . . . . 32 SER N . 50004 1 144 . 1 . 1 33 33 LYS H H 1 8.195 0.00 . 1 . . . . . 33 LYS H . 50004 1 145 . 1 . 1 33 33 LYS C C 13 176.579 0.00 . 1 . . . . . 33 LYS C . 50004 1 146 . 1 . 1 33 33 LYS CA C 13 56.593 0.00 . 1 . . . . . 33 LYS CA . 50004 1 147 . 1 . 1 33 33 LYS CB C 13 32.784 0.00 . 1 . . . . . 33 LYS CB . 50004 1 148 . 1 . 1 33 33 LYS N N 15 122.518 0.00 . 1 . . . . . 33 LYS N . 50004 1 149 . 1 . 1 34 34 GLN H H 1 8.146 0.00 . 1 . . . . . 34 GLN H . 50004 1 150 . 1 . 1 34 34 GLN C C 13 175.773 0.00 . 1 . . . . . 34 GLN C . 50004 1 151 . 1 . 1 34 34 GLN CA C 13 55.910 0.00 . 1 . . . . . 34 GLN CA . 50004 1 152 . 1 . 1 34 34 GLN CB C 13 29.596 0.01 . 1 . . . . . 34 GLN CB . 50004 1 153 . 1 . 1 34 34 GLN N N 15 120.717 0.01 . 1 . . . . . 34 GLN N . 50004 1 154 . 1 . 1 35 35 LYS H H 1 8.273 0.00 . 1 . . . . . 35 LYS H . 50004 1 155 . 1 . 1 35 35 LYS C C 13 176.326 0.14 . 1 . . . . . 35 LYS C . 50004 1 156 . 1 . 1 35 35 LYS CA C 13 56.444 0.00 . 1 . . . . . 35 LYS CA . 50004 1 157 . 1 . 1 35 35 LYS CB C 13 33.097 0.00 . 1 . . . . . 35 LYS CB . 50004 1 158 . 1 . 1 35 35 LYS N N 15 122.998 0.00 . 1 . . . . . 35 LYS N . 50004 1 159 . 1 . 1 36 36 VAL H H 1 8.240 0.00 . 1 . . . . . 36 VAL H . 50004 1 160 . 1 . 1 36 36 VAL C C 13 176.168 0.12 . 1 . . . . . 36 VAL C . 50004 1 161 . 1 . 1 36 36 VAL CB C 13 32.868 0.04 . 1 . . . . . 36 VAL CB . 50004 1 162 . 1 . 1 36 36 VAL N N 15 121.765 0.00 . 1 . . . . . 36 VAL N . 50004 1 163 . 1 . 1 37 37 THR H H 1 8.186 0.00 . 1 . . . . . 37 THR H . 50004 1 164 . 1 . 1 37 37 THR C C 13 174.895 0.02 . 1 . . . . . 37 THR C . 50004 1 165 . 1 . 1 37 37 THR CA C 13 62.055 0.00 . 1 . . . . . 37 THR CA . 50004 1 166 . 1 . 1 37 37 THR CB C 13 70.037 0.00 . 1 . . . . . 37 THR CB . 50004 1 167 . 1 . 1 37 37 THR N N 15 117.763 0.01 . 1 . . . . . 37 THR N . 50004 1 168 . 1 . 1 38 38 GLY H H 1 8.341 0.03 . 1 . . . . . 38 GLY H . 50004 1 169 . 1 . 1 38 38 GLY C C 13 173.117 0.00 . 1 . . . . . 38 GLY C . 50004 1 170 . 1 . 1 38 38 GLY CA C 13 45.410 0.00 . 1 . . . . . 38 GLY CA . 50004 1 171 . 1 . 1 38 38 GLY N N 15 111.438 0.30 . 1 . . . . . 38 GLY N . 50004 1 172 . 1 . 1 39 39 LEU H H 1 7.716 0.00 . 1 . . . . . 39 LEU H . 50004 1 173 . 1 . 1 39 39 LEU C C 13 176.450 0.13 . 1 . . . . . 39 LEU C . 50004 1 174 . 1 . 1 39 39 LEU CA C 13 56.539 0.00 . 1 . . . . . 39 LEU CA . 50004 1 175 . 1 . 1 39 39 LEU N N 15 127.197 0.01 . 1 . . . . . 39 LEU N . 50004 1 176 . 1 . 1 40 40 ASP H H 1 8.150 0.00 . 1 . . . . . 40 ASP H . 50004 1 177 . 1 . 1 40 40 ASP C C 13 179.090 0.03 . 1 . . . . . 40 ASP C . 50004 1 178 . 1 . 1 40 40 ASP CA C 13 57.892 0.00 . 1 . . . . . 40 ASP CA . 50004 1 179 . 1 . 1 40 40 ASP CB C 13 38.844 0.00 . 1 . . . . . 40 ASP CB . 50004 1 180 . 1 . 1 40 40 ASP N N 15 120.766 0.03 . 1 . . . . . 40 ASP N . 50004 1 181 . 1 . 1 41 41 PHE H H 1 8.847 0.00 . 1 . . . . . 41 PHE H . 50004 1 182 . 1 . 1 41 41 PHE C C 13 179.283 0.00 . 1 . . . . . 41 PHE C . 50004 1 183 . 1 . 1 41 41 PHE CA C 13 57.598 0.01 . 1 . . . . . 41 PHE CA . 50004 1 184 . 1 . 1 41 41 PHE CB C 13 40.052 0.02 . 1 . . . . . 41 PHE CB . 50004 1 185 . 1 . 1 41 41 PHE N N 15 121.914 0.00 . 1 . . . . . 41 PHE N . 50004 1 186 . 1 . 1 42 42 ILE H H 1 8.248 0.00 . 1 . . . . . 42 ILE H . 50004 1 187 . 1 . 1 42 42 ILE CA C 13 68.228 0.00 . 1 . . . . . 42 ILE CA . 50004 1 188 . 1 . 1 42 42 ILE N N 15 119.723 0.01 . 1 . . . . . 42 ILE N . 50004 1 189 . 1 . 1 43 43 PRO C C 13 177.382 0.00 . 1 . . . . . 43 PRO C . 50004 1 190 . 1 . 1 43 43 PRO CA C 13 63.491 0.00 . 1 . . . . . 43 PRO CA . 50004 1 191 . 1 . 1 43 43 PRO CB C 13 32.159 0.00 . 1 . . . . . 43 PRO CB . 50004 1 192 . 1 . 1 44 44 GLY H H 1 8.410 0.00 . 1 . . . . . 44 GLY H . 50004 1 193 . 1 . 1 44 44 GLY C C 13 173.930 0.01 . 1 . . . . . 44 GLY C . 50004 1 194 . 1 . 1 44 44 GLY CA C 13 45.221 0.00 . 1 . . . . . 44 GLY CA . 50004 1 195 . 1 . 1 44 44 GLY N N 15 108.762 0.00 . 1 . . . . . 44 GLY N . 50004 1 196 . 1 . 1 45 45 LEU H H 1 7.861 0.00 . 1 . . . . . 45 LEU H . 50004 1 197 . 1 . 1 45 45 LEU C C 13 176.801 0.00 . 1 . . . . . 45 LEU C . 50004 1 198 . 1 . 1 45 45 LEU CA C 13 55.096 0.00 . 1 . . . . . 45 LEU CA . 50004 1 199 . 1 . 1 45 45 LEU CB C 13 42.492 0.01 . 1 . . . . . 45 LEU CB . 50004 1 200 . 1 . 1 45 45 LEU N N 15 120.849 0.00 . 1 . . . . . 45 LEU N . 50004 1 201 . 1 . 1 46 46 HIS H H 1 8.366 0.00 . 1 . . . . . 46 HIS H . 50004 1 202 . 1 . 1 46 46 HIS CA C 13 53.216 0.00 . 1 . . . . . 46 HIS CA . 50004 1 203 . 1 . 1 46 46 HIS CB C 13 28.975 0.00 . 1 . . . . . 46 HIS CB . 50004 1 204 . 1 . 1 46 46 HIS N N 15 119.616 0.00 . 1 . . . . . 46 HIS N . 50004 1 205 . 1 . 1 47 47 PRO C C 13 176.485 0.00 . 1 . . . . . 47 PRO C . 50004 1 206 . 1 . 1 47 47 PRO CA C 13 63.041 0.00 . 1 . . . . . 47 PRO CA . 50004 1 207 . 1 . 1 47 47 PRO CB C 13 29.436 0.00 . 1 . . . . . 47 PRO CB . 50004 1 208 . 1 . 1 48 48 ILE H H 1 8.337 0.01 . 1 . . . . . 48 ILE H . 50004 1 209 . 1 . 1 48 48 ILE C C 13 176.589 0.03 . 1 . . . . . 48 ILE C . 50004 1 210 . 1 . 1 48 48 ILE CA C 13 60.933 0.00 . 1 . . . . . 48 ILE CA . 50004 1 211 . 1 . 1 48 48 ILE CB C 13 37.839 0.00 . 1 . . . . . 48 ILE CB . 50004 1 212 . 1 . 1 48 48 ILE N N 15 122.123 0.03 . 1 . . . . . 48 ILE N . 50004 1 213 . 1 . 1 49 49 LEU H H 1 8.656 0.00 . 1 . . . . . 49 LEU H . 50004 1 214 . 1 . 1 49 49 LEU C C 13 176.221 0.00 . 1 . . . . . 49 LEU C . 50004 1 215 . 1 . 1 49 49 LEU CA C 13 54.706 0.00 . 1 . . . . . 49 LEU CA . 50004 1 216 . 1 . 1 49 49 LEU N N 15 127.463 0.00 . 1 . . . . . 49 LEU N . 50004 1 217 . 1 . 1 50 50 THR H H 1 6.732 0.00 . 1 . . . . . 50 THR H . 50004 1 218 . 1 . 1 50 50 THR C C 13 175.767 0.00 . 1 . . . . . 50 THR C . 50004 1 219 . 1 . 1 50 50 THR CA C 13 59.105 0.00 . 1 . . . . . 50 THR CA . 50004 1 220 . 1 . 1 50 50 THR CB C 13 71.327 0.01 . 1 . . . . . 50 THR CB . 50004 1 221 . 1 . 1 50 50 THR N N 15 108.994 0.01 . 1 . . . . . 50 THR N . 50004 1 222 . 1 . 1 51 51 LEU H H 1 9.527 0.00 . 1 . . . . . 51 LEU H . 50004 1 223 . 1 . 1 51 51 LEU C C 13 179.527 0.01 . 1 . . . . . 51 LEU C . 50004 1 224 . 1 . 1 51 51 LEU CA C 13 58.769 0.05 . 1 . . . . . 51 LEU CA . 50004 1 225 . 1 . 1 51 51 LEU CB C 13 41.953 0.01 . 1 . . . . . 51 LEU CB . 50004 1 226 . 1 . 1 51 51 LEU N N 15 121.115 0.01 . 1 . . . . . 51 LEU N . 50004 1 227 . 1 . 1 52 52 SER H H 1 8.654 0.00 . 1 . . . . . 52 SER H . 50004 1 228 . 1 . 1 52 52 SER C C 13 176.799 0.00 . 1 . . . . . 52 SER C . 50004 1 229 . 1 . 1 52 52 SER CB C 13 62.355 0.00 . 1 . . . . . 52 SER CB . 50004 1 230 . 1 . 1 52 52 SER N N 15 113.506 0.00 . 1 . . . . . 52 SER N . 50004 1 231 . 1 . 1 53 53 LYS H H 1 7.683 0.00 . 1 . . . . . 53 LYS H . 50004 1 232 . 1 . 1 53 53 LYS C C 13 180.538 0.00 . 1 . . . . . 53 LYS C . 50004 1 233 . 1 . 1 53 53 LYS CA C 13 58.670 0.02 . 1 . . . . . 53 LYS CA . 50004 1 234 . 1 . 1 53 53 LYS CB C 13 32.578 0.00 . 1 . . . . . 53 LYS CB . 50004 1 235 . 1 . 1 53 53 LYS N N 15 123.266 0.00 . 1 . . . . . 53 LYS N . 50004 1 236 . 1 . 1 54 54 MET H H 1 8.670 0.00 . 1 . . . . . 54 MET H . 50004 1 237 . 1 . 1 54 54 MET C C 13 177.180 0.01 . 1 . . . . . 54 MET C . 50004 1 238 . 1 . 1 54 54 MET CA C 13 60.945 0.00 . 1 . . . . . 54 MET CA . 50004 1 239 . 1 . 1 54 54 MET CB C 13 33.228 0.02 . 1 . . . . . 54 MET CB . 50004 1 240 . 1 . 1 54 54 MET N N 15 122.051 0.01 . 1 . . . . . 54 MET N . 50004 1 241 . 1 . 1 55 55 ASP H H 1 8.174 0.00 . 1 . . . . . 55 ASP H . 50004 1 242 . 1 . 1 55 55 ASP C C 13 177.635 0.01 . 1 . . . . . 55 ASP C . 50004 1 243 . 1 . 1 55 55 ASP CA C 13 59.052 0.00 . 1 . . . . . 55 ASP CA . 50004 1 244 . 1 . 1 55 55 ASP CB C 13 42.929 0.00 . 1 . . . . . 55 ASP CB . 50004 1 245 . 1 . 1 55 55 ASP N N 15 118.865 0.01 . 1 . . . . . 55 ASP N . 50004 1 246 . 1 . 1 56 56 GLN H H 1 8.148 0.00 . 1 . . . . . 56 GLN H . 50004 1 247 . 1 . 1 56 56 GLN C C 13 178.340 0.00 . 1 . . . . . 56 GLN C . 50004 1 248 . 1 . 1 56 56 GLN CA C 13 58.925 0.02 . 1 . . . . . 56 GLN CA . 50004 1 249 . 1 . 1 56 56 GLN CB C 13 28.774 0.00 . 1 . . . . . 56 GLN CB . 50004 1 250 . 1 . 1 56 56 GLN N N 15 116.501 0.00 . 1 . . . . . 56 GLN N . 50004 1 251 . 1 . 1 57 57 THR H H 1 8.135 0.00 . 1 . . . . . 57 THR H . 50004 1 252 . 1 . 1 57 57 THR C C 13 176.000 0.00 . 1 . . . . . 57 THR C . 50004 1 253 . 1 . 1 57 57 THR CB C 13 67.343 0.02 . 1 . . . . . 57 THR CB . 50004 1 254 . 1 . 1 57 57 THR N N 15 116.171 0.01 . 1 . . . . . 57 THR N . 50004 1 255 . 1 . 1 58 58 LEU H H 1 8.010 0.00 . 1 . . . . . 58 LEU H . 50004 1 256 . 1 . 1 58 58 LEU C C 13 178.172 0.02 . 1 . . . . . 58 LEU C . 50004 1 257 . 1 . 1 58 58 LEU CA C 13 58.383 0.01 . 1 . . . . . 58 LEU CA . 50004 1 258 . 1 . 1 58 58 LEU CB C 13 41.515 0.00 . 1 . . . . . 58 LEU CB . 50004 1 259 . 1 . 1 58 58 LEU N N 15 119.397 0.00 . 1 . . . . . 58 LEU N . 50004 1 260 . 1 . 1 59 59 ALA H H 1 8.275 0.00 . 1 . . . . . 59 ALA H . 50004 1 261 . 1 . 1 59 59 ALA C C 13 181.049 0.01 . 1 . . . . . 59 ALA C . 50004 1 262 . 1 . 1 59 59 ALA CA C 13 55.228 0.00 . 1 . . . . . 59 ALA CA . 50004 1 263 . 1 . 1 59 59 ALA CB C 13 17.883 0.02 . 1 . . . . . 59 ALA CB . 50004 1 264 . 1 . 1 59 59 ALA N N 15 121.760 0.01 . 1 . . . . . 59 ALA N . 50004 1 265 . 1 . 1 60 60 VAL H H 1 7.814 0.00 . 1 . . . . . 60 VAL H . 50004 1 266 . 1 . 1 60 60 VAL C C 13 178.893 0.01 . 1 . . . . . 60 VAL C . 50004 1 267 . 1 . 1 60 60 VAL CA C 13 66.575 0.01 . 1 . . . . . 60 VAL CA . 50004 1 268 . 1 . 1 60 60 VAL CB C 13 31.188 0.02 . 1 . . . . . 60 VAL CB . 50004 1 269 . 1 . 1 60 60 VAL N N 15 119.443 0.00 . 1 . . . . . 60 VAL N . 50004 1 270 . 1 . 1 61 61 TYR H H 1 7.919 0.00 . 1 . . . . . 61 TYR H . 50004 1 271 . 1 . 1 61 61 TYR C C 13 178.385 0.01 . 1 . . . . . 61 TYR C . 50004 1 272 . 1 . 1 61 61 TYR CA C 13 63.883 0.01 . 1 . . . . . 61 TYR CA . 50004 1 273 . 1 . 1 61 61 TYR CB C 13 38.446 0.00 . 1 . . . . . 61 TYR CB . 50004 1 274 . 1 . 1 61 61 TYR N N 15 117.490 0.01 . 1 . . . . . 61 TYR N . 50004 1 275 . 1 . 1 62 62 GLN H H 1 8.736 0.00 . 1 . . . . . 62 GLN H . 50004 1 276 . 1 . 1 62 62 GLN C C 13 178.799 0.00 . 1 . . . . . 62 GLN C . 50004 1 277 . 1 . 1 62 62 GLN CA C 13 60.273 0.00 . 1 . . . . . 62 GLN CA . 50004 1 278 . 1 . 1 62 62 GLN CB C 13 29.758 0.01 . 1 . . . . . 62 GLN CB . 50004 1 279 . 1 . 1 62 62 GLN N N 15 118.501 0.01 . 1 . . . . . 62 GLN N . 50004 1 280 . 1 . 1 63 63 GLN H H 1 7.567 0.00 . 1 . . . . . 63 GLN H . 50004 1 281 . 1 . 1 63 63 GLN C C 13 178.913 0.15 . 1 . . . . . 63 GLN C . 50004 1 282 . 1 . 1 63 63 GLN CA C 13 58.895 0.00 . 1 . . . . . 63 GLN CA . 50004 1 283 . 1 . 1 63 63 GLN CB C 13 28.240 0.00 . 1 . . . . . 63 GLN CB . 50004 1 284 . 1 . 1 63 63 GLN N N 15 118.929 0.00 . 1 . . . . . 63 GLN N . 50004 1 285 . 1 . 1 64 64 ILE H H 1 7.859 0.03 . 1 . . . . . 64 ILE H . 50004 1 286 . 1 . 1 64 64 ILE C C 13 179.011 0.23 . 1 . . . . . 64 ILE C . 50004 1 287 . 1 . 1 64 64 ILE CA C 13 65.090 0.00 . 1 . . . . . 64 ILE CA . 50004 1 288 . 1 . 1 64 64 ILE CB C 13 38.858 0.00 . 1 . . . . . 64 ILE CB . 50004 1 289 . 1 . 1 64 64 ILE N N 15 119.957 0.08 . 1 . . . . . 64 ILE N . 50004 1 290 . 1 . 1 65 65 LEU H H 1 8.669 0.00 . 1 . . . . . 65 LEU H . 50004 1 291 . 1 . 1 65 65 LEU C C 13 179.341 0.01 . 1 . . . . . 65 LEU C . 50004 1 292 . 1 . 1 65 65 LEU CA C 13 58.110 0.00 . 1 . . . . . 65 LEU CA . 50004 1 293 . 1 . 1 65 65 LEU CB C 13 40.636 0.00 . 1 . . . . . 65 LEU CB . 50004 1 294 . 1 . 1 65 65 LEU N N 15 118.955 0.01 . 1 . . . . . 65 LEU N . 50004 1 295 . 1 . 1 66 66 THR H H 1 7.804 0.00 . 1 . . . . . 66 THR H . 50004 1 296 . 1 . 1 66 66 THR C C 13 175.223 0.00 . 1 . . . . . 66 THR C . 50004 1 297 . 1 . 1 66 66 THR CA C 13 65.333 0.00 . 1 . . . . . 66 THR CA . 50004 1 298 . 1 . 1 66 66 THR CB C 13 69.391 0.00 . 1 . . . . . 66 THR CB . 50004 1 299 . 1 . 1 66 66 THR N N 15 110.733 0.00 . 1 . . . . . 66 THR N . 50004 1 300 . 1 . 1 67 67 SER H H 1 7.400 0.00 . 1 . . . . . 67 SER H . 50004 1 301 . 1 . 1 67 67 SER C C 13 173.859 0.01 . 1 . . . . . 67 SER C . 50004 1 302 . 1 . 1 67 67 SER CA C 13 59.166 0.02 . 1 . . . . . 67 SER CA . 50004 1 303 . 1 . 1 67 67 SER CB C 13 64.298 0.00 . 1 . . . . . 67 SER CB . 50004 1 304 . 1 . 1 67 67 SER N N 15 114.663 0.00 . 1 . . . . . 67 SER N . 50004 1 305 . 1 . 1 68 68 MET H H 1 7.445 0.00 . 1 . . . . . 68 MET H . 50004 1 306 . 1 . 1 68 68 MET CA C 13 53.563 0.00 . 1 . . . . . 68 MET CA . 50004 1 307 . 1 . 1 68 68 MET CB C 13 32.736 0.00 . 1 . . . . . 68 MET CB . 50004 1 308 . 1 . 1 68 68 MET N N 15 121.982 0.00 . 1 . . . . . 68 MET N . 50004 1 309 . 1 . 1 69 69 PRO C C 13 177.457 0.00 . 1 . . . . . 69 PRO C . 50004 1 310 . 1 . 1 69 69 PRO CB C 13 31.407 0.00 . 1 . . . . . 69 PRO CB . 50004 1 311 . 1 . 1 70 70 SER H H 1 7.920 0.00 . 1 . . . . . 70 SER H . 50004 1 312 . 1 . 1 70 70 SER C C 13 175.212 0.00 . 1 . . . . . 70 SER C . 50004 1 313 . 1 . 1 70 70 SER CA C 13 57.954 0.00 . 1 . . . . . 70 SER CA . 50004 1 314 . 1 . 1 70 70 SER CB C 13 64.240 0.00 . 1 . . . . . 70 SER CB . 50004 1 315 . 1 . 1 70 70 SER N N 15 115.835 0.00 . 1 . . . . . 70 SER N . 50004 1 316 . 1 . 1 71 71 ARG H H 1 8.903 0.00 . 1 . . . . . 71 ARG H . 50004 1 317 . 1 . 1 71 71 ARG C C 13 178.254 0.02 . 1 . . . . . 71 ARG C . 50004 1 318 . 1 . 1 71 71 ARG CA C 13 58.989 0.01 . 1 . . . . . 71 ARG CA . 50004 1 319 . 1 . 1 71 71 ARG CB C 13 29.712 0.01 . 1 . . . . . 71 ARG CB . 50004 1 320 . 1 . 1 71 71 ARG N N 15 123.869 0.01 . 1 . . . . . 71 ARG N . 50004 1 321 . 1 . 1 72 72 ASN H H 1 8.560 0.00 . 1 . . . . . 72 ASN H . 50004 1 322 . 1 . 1 72 72 ASN C C 13 176.932 0.01 . 1 . . . . . 72 ASN C . 50004 1 323 . 1 . 1 72 72 ASN CA C 13 55.197 0.01 . 1 . . . . . 72 ASN CA . 50004 1 324 . 1 . 1 72 72 ASN CB C 13 38.041 0.02 . 1 . . . . . 72 ASN CB . 50004 1 325 . 1 . 1 72 72 ASN N N 15 115.810 0.01 . 1 . . . . . 72 ASN N . 50004 1 326 . 1 . 1 73 73 VAL H H 1 7.437 0.00 . 1 . . . . . 73 VAL H . 50004 1 327 . 1 . 1 73 73 VAL C C 13 179.704 0.00 . 1 . . . . . 73 VAL C . 50004 1 328 . 1 . 1 73 73 VAL CA C 13 64.992 0.00 . 1 . . . . . 73 VAL CA . 50004 1 329 . 1 . 1 73 73 VAL CB C 13 31.915 0.00 . 1 . . . . . 73 VAL CB . 50004 1 330 . 1 . 1 73 73 VAL N N 15 116.838 0.01 . 1 . . . . . 73 VAL N . 50004 1 331 . 1 . 1 74 74 ILE H H 1 7.608 0.00 . 1 . . . . . 74 ILE H . 50004 1 332 . 1 . 1 74 74 ILE C C 13 178.438 0.00 . 1 . . . . . 74 ILE C . 50004 1 333 . 1 . 1 74 74 ILE CA C 13 64.797 0.00 . 1 . . . . . 74 ILE CA . 50004 1 334 . 1 . 1 74 74 ILE CB C 13 37.954 0.00 . 1 . . . . . 74 ILE CB . 50004 1 335 . 1 . 1 74 74 ILE N N 15 111.441 0.00 . 1 . . . . . 74 ILE N . 50004 1 336 . 1 . 1 75 75 GLN H H 1 7.789 0.00 . 1 . . . . . 75 GLN H . 50004 1 337 . 1 . 1 75 75 GLN C C 13 178.124 0.00 . 1 . . . . . 75 GLN C . 50004 1 338 . 1 . 1 75 75 GLN CA C 13 58.780 0.00 . 1 . . . . . 75 GLN CA . 50004 1 339 . 1 . 1 75 75 GLN CB C 13 28.291 0.01 . 1 . . . . . 75 GLN CB . 50004 1 340 . 1 . 1 75 75 GLN N N 15 117.974 0.00 . 1 . . . . . 75 GLN N . 50004 1 341 . 1 . 1 76 76 ILE H H 1 7.461 0.00 . 1 . . . . . 76 ILE H . 50004 1 342 . 1 . 1 76 76 ILE C C 13 177.852 0.00 . 1 . . . . . 76 ILE C . 50004 1 343 . 1 . 1 76 76 ILE CA C 13 63.477 0.13 . 1 . . . . . 76 ILE CA . 50004 1 344 . 1 . 1 76 76 ILE CB C 13 36.938 0.01 . 1 . . . . . 76 ILE CB . 50004 1 345 . 1 . 1 76 76 ILE N N 15 118.378 0.00 . 1 . . . . . 76 ILE N . 50004 1 346 . 1 . 1 77 77 SER H H 1 8.472 0.00 . 1 . . . . . 77 SER H . 50004 1 347 . 1 . 1 77 77 SER C C 13 177.249 0.04 . 1 . . . . . 77 SER C . 50004 1 348 . 1 . 1 77 77 SER CA C 13 59.520 0.00 . 1 . . . . . 77 SER CA . 50004 1 349 . 1 . 1 77 77 SER CB C 13 63.511 0.00 . 1 . . . . . 77 SER CB . 50004 1 350 . 1 . 1 77 77 SER N N 15 115.967 0.01 . 1 . . . . . 77 SER N . 50004 1 351 . 1 . 1 78 78 ASN H H 1 7.987 0.01 . 1 . . . . . 78 ASN H . 50004 1 352 . 1 . 1 78 78 ASN C C 13 179.243 0.00 . 1 . . . . . 78 ASN C . 50004 1 353 . 1 . 1 78 78 ASN CB C 13 37.990 0.00 . 1 . . . . . 78 ASN CB . 50004 1 354 . 1 . 1 78 78 ASN N N 15 122.335 0.01 . 1 . . . . . 78 ASN N . 50004 1 355 . 1 . 1 79 79 ASP H H 1 7.799 0.00 . 1 . . . . . 79 ASP H . 50004 1 356 . 1 . 1 79 79 ASP C C 13 179.575 0.00 . 1 . . . . . 79 ASP C . 50004 1 357 . 1 . 1 79 79 ASP CA C 13 58.561 0.00 . 1 . . . . . 79 ASP CA . 50004 1 358 . 1 . 1 79 79 ASP CB C 13 40.118 0.00 . 1 . . . . . 79 ASP CB . 50004 1 359 . 1 . 1 79 79 ASP N N 15 121.960 0.01 . 1 . . . . . 79 ASP N . 50004 1 360 . 1 . 1 80 80 LEU H H 1 8.565 0.00 . 1 . . . . . 80 LEU H . 50004 1 361 . 1 . 1 80 80 LEU C C 13 178.877 0.01 . 1 . . . . . 80 LEU C . 50004 1 362 . 1 . 1 80 80 LEU CA C 13 57.892 0.00 . 1 . . . . . 80 LEU CA . 50004 1 363 . 1 . 1 80 80 LEU CB C 13 41.457 0.00 . 1 . . . . . 80 LEU CB . 50004 1 364 . 1 . 1 80 80 LEU N N 15 118.690 0.00 . 1 . . . . . 80 LEU N . 50004 1 365 . 1 . 1 81 81 GLU H H 1 7.761 0.00 . 1 . . . . . 81 GLU H . 50004 1 366 . 1 . 1 81 81 GLU C C 13 178.641 0.01 . 1 . . . . . 81 GLU C . 50004 1 367 . 1 . 1 81 81 GLU CA C 13 59.662 0.01 . 1 . . . . . 81 GLU CA . 50004 1 368 . 1 . 1 81 81 GLU CB C 13 28.955 0.02 . 1 . . . . . 81 GLU CB . 50004 1 369 . 1 . 1 81 81 GLU N N 15 120.713 0.00 . 1 . . . . . 81 GLU N . 50004 1 370 . 1 . 1 82 82 ASN H H 1 7.549 0.00 . 1 . . . . . 82 ASN H . 50004 1 371 . 1 . 1 82 82 ASN C C 13 177.794 0.00 . 1 . . . . . 82 ASN C . 50004 1 372 . 1 . 1 82 82 ASN CA C 13 55.903 0.00 . 1 . . . . . 82 ASN CA . 50004 1 373 . 1 . 1 82 82 ASN CB C 13 38.008 0.01 . 1 . . . . . 82 ASN CB . 50004 1 374 . 1 . 1 82 82 ASN N N 15 117.641 0.01 . 1 . . . . . 82 ASN N . 50004 1 375 . 1 . 1 83 83 LEU H H 1 8.516 0.00 . 1 . . . . . 83 LEU H . 50004 1 376 . 1 . 1 83 83 LEU C C 13 177.815 0.01 . 1 . . . . . 83 LEU C . 50004 1 377 . 1 . 1 83 83 LEU CA C 13 57.954 0.01 . 1 . . . . . 83 LEU CA . 50004 1 378 . 1 . 1 83 83 LEU CB C 13 41.358 0.02 . 1 . . . . . 83 LEU CB . 50004 1 379 . 1 . 1 83 83 LEU N N 15 122.720 0.01 . 1 . . . . . 83 LEU N . 50004 1 380 . 1 . 1 84 84 ARG H H 1 8.599 0.00 . 1 . . . . . 84 ARG H . 50004 1 381 . 1 . 1 84 84 ARG C C 13 177.193 0.00 . 1 . . . . . 84 ARG C . 50004 1 382 . 1 . 1 84 84 ARG N N 15 119.357 0.01 . 1 . . . . . 84 ARG N . 50004 1 383 . 1 . 1 85 85 ASP H H 1 7.970 0.00 . 1 . . . . . 85 ASP H . 50004 1 384 . 1 . 1 85 85 ASP C C 13 177.940 0.00 . 1 . . . . . 85 ASP C . 50004 1 385 . 1 . 1 85 85 ASP CA C 13 56.347 0.00 . 1 . . . . . 85 ASP CA . 50004 1 386 . 1 . 1 85 85 ASP CB C 13 38.105 0.02 . 1 . . . . . 85 ASP CB . 50004 1 387 . 1 . 1 85 85 ASP N N 15 120.802 0.00 . 1 . . . . . 85 ASP N . 50004 1 388 . 1 . 1 86 86 LEU H H 1 8.108 0.00 . 1 . . . . . 86 LEU H . 50004 1 389 . 1 . 1 86 86 LEU C C 13 179.052 0.12 . 1 . . . . . 86 LEU C . 50004 1 390 . 1 . 1 86 86 LEU CA C 13 58.038 0.00 . 1 . . . . . 86 LEU CA . 50004 1 391 . 1 . 1 86 86 LEU N N 15 122.319 0.01 . 1 . . . . . 86 LEU N . 50004 1 392 . 1 . 1 87 87 LEU H H 1 8.574 0.01 . 1 . . . . . 87 LEU H . 50004 1 393 . 1 . 1 87 87 LEU C C 13 179.672 0.01 . 1 . . . . . 87 LEU C . 50004 1 394 . 1 . 1 87 87 LEU CA C 13 57.999 0.01 . 1 . . . . . 87 LEU CA . 50004 1 395 . 1 . 1 87 87 LEU CB C 13 41.688 0.07 . 1 . . . . . 87 LEU CB . 50004 1 396 . 1 . 1 87 87 LEU N N 15 118.693 0.01 . 1 . . . . . 87 LEU N . 50004 1 397 . 1 . 1 88 88 HIS H H 1 8.212 0.00 . 1 . . . . . 88 HIS H . 50004 1 398 . 1 . 1 88 88 HIS C C 13 177.539 0.00 . 1 . . . . . 88 HIS C . 50004 1 399 . 1 . 1 88 88 HIS CA C 13 59.314 0.01 . 1 . . . . . 88 HIS CA . 50004 1 400 . 1 . 1 88 88 HIS CB C 13 27.727 0.00 . 1 . . . . . 88 HIS CB . 50004 1 401 . 1 . 1 88 88 HIS N N 15 117.002 0.00 . 1 . . . . . 88 HIS N . 50004 1 402 . 1 . 1 89 89 VAL H H 1 8.071 0.00 . 1 . . . . . 89 VAL H . 50004 1 403 . 1 . 1 89 89 VAL C C 13 179.525 0.00 . 1 . . . . . 89 VAL C . 50004 1 404 . 1 . 1 89 89 VAL CA C 13 67.034 0.01 . 1 . . . . . 89 VAL CA . 50004 1 405 . 1 . 1 89 89 VAL CB C 13 31.392 0.01 . 1 . . . . . 89 VAL CB . 50004 1 406 . 1 . 1 89 89 VAL N N 15 123.931 0.01 . 1 . . . . . 89 VAL N . 50004 1 407 . 1 . 1 90 90 LEU H H 1 8.715 0.00 . 1 . . . . . 90 LEU H . 50004 1 408 . 1 . 1 90 90 LEU C C 13 179.750 0.01 . 1 . . . . . 90 LEU C . 50004 1 409 . 1 . 1 90 90 LEU CA C 13 58.284 0.01 . 1 . . . . . 90 LEU CA . 50004 1 410 . 1 . 1 90 90 LEU CB C 13 41.694 0.01 . 1 . . . . . 90 LEU CB . 50004 1 411 . 1 . 1 90 90 LEU N N 15 123.377 0.01 . 1 . . . . . 90 LEU N . 50004 1 412 . 1 . 1 91 91 ALA H H 1 8.700 0.00 . 1 . . . . . 91 ALA H . 50004 1 413 . 1 . 1 91 91 ALA C C 13 179.719 0.00 . 1 . . . . . 91 ALA C . 50004 1 414 . 1 . 1 91 91 ALA CA C 13 55.594 0.01 . 1 . . . . . 91 ALA CA . 50004 1 415 . 1 . 1 91 91 ALA CB C 13 18.119 0.01 . 1 . . . . . 91 ALA CB . 50004 1 416 . 1 . 1 91 91 ALA N N 15 121.747 0.01 . 1 . . . . . 91 ALA N . 50004 1 417 . 1 . 1 92 92 PHE H H 1 8.449 0.00 . 1 . . . . . 92 PHE H . 50004 1 418 . 1 . 1 92 92 PHE C C 13 180.395 0.01 . 1 . . . . . 92 PHE C . 50004 1 419 . 1 . 1 92 92 PHE CA C 13 61.243 0.00 . 1 . . . . . 92 PHE CA . 50004 1 420 . 1 . 1 92 92 PHE CB C 13 38.572 0.00 . 1 . . . . . 92 PHE CB . 50004 1 421 . 1 . 1 92 92 PHE N N 15 120.146 0.00 . 1 . . . . . 92 PHE N . 50004 1 422 . 1 . 1 93 93 SER H H 1 8.394 0.00 . 1 . . . . . 93 SER H . 50004 1 423 . 1 . 1 93 93 SER C C 13 174.862 0.00 . 1 . . . . . 93 SER C . 50004 1 424 . 1 . 1 93 93 SER CA C 13 61.597 0.00 . 1 . . . . . 93 SER CA . 50004 1 425 . 1 . 1 93 93 SER CB C 13 63.122 0.02 . 1 . . . . . 93 SER CB . 50004 1 426 . 1 . 1 93 93 SER N N 15 117.404 0.00 . 1 . . . . . 93 SER N . 50004 1 427 . 1 . 1 94 94 LYS H H 1 7.433 0.00 . 1 . . . . . 94 LYS H . 50004 1 428 . 1 . 1 94 94 LYS C C 13 175.338 0.01 . 1 . . . . . 94 LYS C . 50004 1 429 . 1 . 1 94 94 LYS CA C 13 55.644 0.00 . 1 . . . . . 94 LYS CA . 50004 1 430 . 1 . 1 94 94 LYS CB C 13 32.546 0.01 . 1 . . . . . 94 LYS CB . 50004 1 431 . 1 . 1 94 94 LYS N N 15 121.384 0.00 . 1 . . . . . 94 LYS N . 50004 1 432 . 1 . 1 95 95 SER H H 1 7.878 0.00 . 1 . . . . . 95 SER H . 50004 1 433 . 1 . 1 95 95 SER C C 13 173.566 0.00 . 1 . . . . . 95 SER C . 50004 1 434 . 1 . 1 95 95 SER CA C 13 58.936 0.01 . 1 . . . . . 95 SER CA . 50004 1 435 . 1 . 1 95 95 SER CB C 13 61.236 0.02 . 1 . . . . . 95 SER CB . 50004 1 436 . 1 . 1 95 95 SER N N 15 111.873 0.01 . 1 . . . . . 95 SER N . 50004 1 437 . 1 . 1 96 96 CYS H H 1 8.072 0.00 . 1 . . . . . 96 CYS H . 50004 1 438 . 1 . 1 96 96 CYS C C 13 173.790 0.00 . 1 . . . . . 96 CYS C . 50004 1 439 . 1 . 1 96 96 CYS CA C 13 52.922 0.00 . 1 . . . . . 96 CYS CA . 50004 1 440 . 1 . 1 96 96 CYS CB C 13 37.900 0.00 . 1 . . . . . 96 CYS CB . 50004 1 441 . 1 . 1 96 96 CYS N N 15 116.515 0.01 . 1 . . . . . 96 CYS N . 50004 1 442 . 1 . 1 97 97 HIS H H 1 8.853 0.00 . 1 . . . . . 97 HIS H . 50004 1 443 . 1 . 1 97 97 HIS C C 13 173.981 0.01 . 1 . . . . . 97 HIS C . 50004 1 444 . 1 . 1 97 97 HIS CA C 13 54.569 0.00 . 1 . . . . . 97 HIS CA . 50004 1 445 . 1 . 1 97 97 HIS CB C 13 29.195 0.01 . 1 . . . . . 97 HIS CB . 50004 1 446 . 1 . 1 97 97 HIS N N 15 123.701 0.01 . 1 . . . . . 97 HIS N . 50004 1 447 . 1 . 1 98 98 LEU H H 1 8.466 0.00 . 1 . . . . . 98 LEU H . 50004 1 448 . 1 . 1 98 98 LEU CA C 13 52.731 0.00 . 1 . . . . . 98 LEU CA . 50004 1 449 . 1 . 1 98 98 LEU CB C 13 40.331 0.00 . 1 . . . . . 98 LEU CB . 50004 1 450 . 1 . 1 98 98 LEU N N 15 126.622 0.00 . 1 . . . . . 98 LEU N . 50004 1 451 . 1 . 1 99 99 PRO C C 13 176.890 0.00 . 1 . . . . . 99 PRO C . 50004 1 452 . 1 . 1 99 99 PRO CA C 13 62.498 0.00 . 1 . . . . . 99 PRO CA . 50004 1 453 . 1 . 1 99 99 PRO CB C 13 32.320 0.00 . 1 . . . . . 99 PRO CB . 50004 1 454 . 1 . 1 100 100 GLU H H 1 8.541 0.00 . 1 . . . . . 100 GLU H . 50004 1 455 . 1 . 1 100 100 GLU C C 13 176.298 0.13 . 1 . . . . . 100 GLU C . 50004 1 456 . 1 . 1 100 100 GLU CA C 13 56.818 0.00 . 1 . . . . . 100 GLU CA . 50004 1 457 . 1 . 1 100 100 GLU CB C 13 29.912 0.00 . 1 . . . . . 100 GLU CB . 50004 1 458 . 1 . 1 100 100 GLU N N 15 121.726 0.00 . 1 . . . . . 100 GLU N . 50004 1 459 . 1 . 1 101 101 ALA H H 1 8.381 0.00 . 1 . . . . . 101 ALA H . 50004 1 460 . 1 . 1 101 101 ALA C C 13 177.335 0.13 . 1 . . . . . 101 ALA C . 50004 1 461 . 1 . 1 101 101 ALA CA C 13 52.248 0.00 . 1 . . . . . 101 ALA CA . 50004 1 462 . 1 . 1 101 101 ALA CB C 13 19.447 0.00 . 1 . . . . . 101 ALA CB . 50004 1 463 . 1 . 1 101 101 ALA N N 15 126.463 0.00 . 1 . . . . . 101 ALA N . 50004 1 464 . 1 . 1 102 102 SER H H 1 8.681 0.00 . 1 . . . . . 102 SER H . 50004 1 465 . 1 . 1 102 102 SER C C 13 175.360 0.00 . 1 . . . . . 102 SER C . 50004 1 466 . 1 . 1 102 102 SER CA C 13 58.334 0.01 . 1 . . . . . 102 SER CA . 50004 1 467 . 1 . 1 102 102 SER CB C 13 64.328 0.00 . 1 . . . . . 102 SER CB . 50004 1 468 . 1 . 1 102 102 SER N N 15 116.792 0.00 . 1 . . . . . 102 SER N . 50004 1 469 . 1 . 1 103 103 GLY H H 1 8.611 0.01 . 1 . . . . . 103 GLY H . 50004 1 470 . 1 . 1 103 103 GLY C C 13 174.537 0.15 . 1 . . . . . 103 GLY C . 50004 1 471 . 1 . 1 103 103 GLY CA C 13 45.552 0.00 . 1 . . . . . 103 GLY CA . 50004 1 472 . 1 . 1 103 103 GLY N N 15 111.168 0.02 . 1 . . . . . 103 GLY N . 50004 1 473 . 1 . 1 104 104 LEU H H 1 7.511 0.00 . 1 . . . . . 104 LEU H . 50004 1 474 . 1 . 1 104 104 LEU C C 13 177.617 0.00 . 1 . . . . . 104 LEU C . 50004 1 475 . 1 . 1 104 104 LEU CA C 13 55.267 0.00 . 1 . . . . . 104 LEU CA . 50004 1 476 . 1 . 1 104 104 LEU CB C 13 42.260 0.00 . 1 . . . . . 104 LEU CB . 50004 1 477 . 1 . 1 104 104 LEU N N 15 124.323 0.00 . 1 . . . . . 104 LEU N . 50004 1 478 . 1 . 1 105 105 GLU H H 1 8.442 0.00 . 1 . . . . . 105 GLU H . 50004 1 479 . 1 . 1 105 105 GLU C C 13 176.524 0.01 . 1 . . . . . 105 GLU C . 50004 1 480 . 1 . 1 105 105 GLU CA C 13 57.296 0.00 . 1 . . . . . 105 GLU CA . 50004 1 481 . 1 . 1 105 105 GLU CB C 13 29.930 0.00 . 1 . . . . . 105 GLU CB . 50004 1 482 . 1 . 1 105 105 GLU N N 15 120.818 0.00 . 1 . . . . . 105 GLU N . 50004 1 483 . 1 . 1 106 106 THR H H 1 8.043 0.00 . 1 . . . . . 106 THR H . 50004 1 484 . 1 . 1 106 106 THR CA C 13 58.941 0.00 . 1 . . . . . 106 THR CA . 50004 1 485 . 1 . 1 106 106 THR CB C 13 70.025 0.00 . 1 . . . . . 106 THR CB . 50004 1 486 . 1 . 1 106 106 THR N N 15 113.609 0.01 . 1 . . . . . 106 THR N . 50004 1 487 . 1 . 1 107 107 LEU H H 1 8.239 0.00 . 1 . . . . . 107 LEU H . 50004 1 488 . 1 . 1 107 107 LEU C C 13 177.781 0.00 . 1 . . . . . 107 LEU C . 50004 1 489 . 1 . 1 107 107 LEU CA C 13 55.731 0.00 . 1 . . . . . 107 LEU CA . 50004 1 490 . 1 . 1 107 107 LEU CB C 13 42.393 0.01 . 1 . . . . . 107 LEU CB . 50004 1 491 . 1 . 1 107 107 LEU N N 15 123.496 0.03 . 1 . . . . . 107 LEU N . 50004 1 492 . 1 . 1 108 108 ASP H H 1 8.312 0.00 . 1 . . . . . 108 ASP H . 50004 1 493 . 1 . 1 108 108 ASP C C 13 177.292 0.00 . 1 . . . . . 108 ASP C . 50004 1 494 . 1 . 1 108 108 ASP CA C 13 55.294 0.05 . 1 . . . . . 108 ASP CA . 50004 1 495 . 1 . 1 108 108 ASP CB C 13 40.834 0.00 . 1 . . . . . 108 ASP CB . 50004 1 496 . 1 . 1 108 108 ASP N N 15 120.312 0.00 . 1 . . . . . 108 ASP N . 50004 1 497 . 1 . 1 109 109 SER H H 1 8.075 0.00 . 1 . . . . . 109 SER H . 50004 1 498 . 1 . 1 109 109 SER C C 13 175.226 0.06 . 1 . . . . . 109 SER C . 50004 1 499 . 1 . 1 109 109 SER CA C 13 59.511 0.00 . 1 . . . . . 109 SER CA . 50004 1 500 . 1 . 1 109 109 SER CB C 13 63.499 0.00 . 1 . . . . . 109 SER CB . 50004 1 501 . 1 . 1 109 109 SER N N 15 115.132 0.01 . 1 . . . . . 109 SER N . 50004 1 502 . 1 . 1 110 110 LEU H H 1 7.889 0.00 . 1 . . . . . 110 LEU H . 50004 1 503 . 1 . 1 110 110 LEU C C 13 177.884 0.03 . 1 . . . . . 110 LEU C . 50004 1 504 . 1 . 1 110 110 LEU CA C 13 55.499 0.06 . 1 . . . . . 110 LEU CA . 50004 1 505 . 1 . 1 110 110 LEU CB C 13 42.121 0.07 . 1 . . . . . 110 LEU CB . 50004 1 506 . 1 . 1 110 110 LEU N N 15 121.980 0.00 . 1 . . . . . 110 LEU N . 50004 1 507 . 1 . 1 111 111 GLY H H 1 8.087 0.00 . 1 . . . . . 111 GLY H . 50004 1 508 . 1 . 1 111 111 GLY C C 13 174.873 0.00 . 1 . . . . . 111 GLY C . 50004 1 509 . 1 . 1 111 111 GLY CA C 13 45.927 0.00 . 1 . . . . . 111 GLY CA . 50004 1 510 . 1 . 1 111 111 GLY N N 15 107.763 0.00 . 1 . . . . . 111 GLY N . 50004 1 511 . 1 . 1 112 112 GLY H H 1 8.227 0.00 . 1 . . . . . 112 GLY H . 50004 1 512 . 1 . 1 112 112 GLY C C 13 175.794 0.00 . 1 . . . . . 112 GLY C . 50004 1 513 . 1 . 1 112 112 GLY CA C 13 45.312 0.09 . 1 . . . . . 112 GLY CA . 50004 1 514 . 1 . 1 112 112 GLY N N 15 108.877 0.01 . 1 . . . . . 112 GLY N . 50004 1 515 . 1 . 1 113 113 VAL H H 1 7.868 0.01 . 1 . . . . . 113 VAL H . 50004 1 516 . 1 . 1 113 113 VAL C C 13 176.579 0.15 . 1 . . . . . 113 VAL C . 50004 1 517 . 1 . 1 113 113 VAL CA C 13 63.322 0.00 . 1 . . . . . 113 VAL CA . 50004 1 518 . 1 . 1 113 113 VAL CB C 13 32.375 0.00 . 1 . . . . . 113 VAL CB . 50004 1 519 . 1 . 1 113 113 VAL N N 15 120.772 0.06 . 1 . . . . . 113 VAL N . 50004 1 520 . 1 . 1 114 114 LEU H H 1 8.210 0.00 . 1 . . . . . 114 LEU H . 50004 1 521 . 1 . 1 114 114 LEU C C 13 176.982 0.01 . 1 . . . . . 114 LEU C . 50004 1 522 . 1 . 1 114 114 LEU CA C 13 55.368 0.01 . 1 . . . . . 114 LEU CA . 50004 1 523 . 1 . 1 114 114 LEU CB C 13 42.308 0.01 . 1 . . . . . 114 LEU CB . 50004 1 524 . 1 . 1 114 114 LEU N N 15 124.149 0.01 . 1 . . . . . 114 LEU N . 50004 1 525 . 1 . 1 115 115 GLU H H 1 8.206 0.00 . 1 . . . . . 115 GLU H . 50004 1 526 . 1 . 1 115 115 GLU C C 13 176.649 0.00 . 1 . . . . . 115 GLU C . 50004 1 527 . 1 . 1 115 115 GLU CA C 13 56.770 0.00 . 1 . . . . . 115 GLU CA . 50004 1 528 . 1 . 1 115 115 GLU CB C 13 30.299 0.01 . 1 . . . . . 115 GLU CB . 50004 1 529 . 1 . 1 115 115 GLU N N 15 121.341 0.01 . 1 . . . . . 115 GLU N . 50004 1 530 . 1 . 1 116 116 ALA H H 1 8.294 0.00 . 1 . . . . . 116 ALA H . 50004 1 531 . 1 . 1 116 116 ALA C C 13 177.845 0.00 . 1 . . . . . 116 ALA C . 50004 1 532 . 1 . 1 116 116 ALA CA C 13 53.180 0.00 . 1 . . . . . 116 ALA CA . 50004 1 533 . 1 . 1 116 116 ALA CB C 13 19.197 0.00 . 1 . . . . . 116 ALA CB . 50004 1 534 . 1 . 1 116 116 ALA N N 15 124.323 0.00 . 1 . . . . . 116 ALA N . 50004 1 535 . 1 . 1 117 117 SER H H 1 8.103 0.00 . 1 . . . . . 117 SER H . 50004 1 536 . 1 . 1 117 117 SER C C 13 175.186 0.01 . 1 . . . . . 117 SER C . 50004 1 537 . 1 . 1 117 117 SER CA C 13 58.989 0.00 . 1 . . . . . 117 SER CA . 50004 1 538 . 1 . 1 117 117 SER CB C 13 63.734 0.00 . 1 . . . . . 117 SER CB . 50004 1 539 . 1 . 1 117 117 SER N N 15 113.605 0.00 . 1 . . . . . 117 SER N . 50004 1 540 . 1 . 1 118 118 GLY H H 1 8.203 0.00 . 1 . . . . . 118 GLY H . 50004 1 541 . 1 . 1 118 118 GLY C C 13 173.976 0.00 . 1 . . . . . 118 GLY C . 50004 1 542 . 1 . 1 118 118 GLY CA C 13 45.438 0.00 . 1 . . . . . 118 GLY CA . 50004 1 543 . 1 . 1 118 118 GLY N N 15 109.927 0.01 . 1 . . . . . 118 GLY N . 50004 1 544 . 1 . 1 119 119 TYR H H 1 7.913 0.00 . 1 . . . . . 119 TYR H . 50004 1 545 . 1 . 1 119 119 TYR C C 13 175.694 0.00 . 1 . . . . . 119 TYR C . 50004 1 546 . 1 . 1 119 119 TYR CA C 13 57.761 0.04 . 1 . . . . . 119 TYR CA . 50004 1 547 . 1 . 1 119 119 TYR CB C 13 39.115 0.01 . 1 . . . . . 119 TYR CB . 50004 1 548 . 1 . 1 119 119 TYR N N 15 119.181 0.00 . 1 . . . . . 119 TYR N . 50004 1 549 . 1 . 1 120 120 SER H H 1 8.199 0.01 . 1 . . . . . 120 SER H . 50004 1 550 . 1 . 1 120 120 SER C C 13 177.546 0.02 . 1 . . . . . 120 SER C . 50004 1 551 . 1 . 1 120 120 SER CB C 13 64.048 0.00 . 1 . . . . . 120 SER CB . 50004 1 552 . 1 . 1 120 120 SER N N 15 115.534 0.07 . 1 . . . . . 120 SER N . 50004 1 553 . 1 . 1 121 121 THR H H 1 7.986 0.00 . 1 . . . . . 121 THR H . 50004 1 554 . 1 . 1 121 121 THR C C 13 173.587 0.00 . 1 . . . . . 121 THR C . 50004 1 555 . 1 . 1 121 121 THR N N 15 123.425 0.00 . 1 . . . . . 121 THR N . 50004 1 556 . 1 . 1 122 122 GLU H H 1 7.847 0.00 . 1 . . . . . 122 GLU H . 50004 1 557 . 1 . 1 122 122 GLU C C 13 175.412 0.00 . 1 . . . . . 122 GLU C . 50004 1 558 . 1 . 1 123 123 VAL H H 1 8.753 0.00 . 1 . . . . . 123 VAL H . 50004 1 559 . 1 . 1 123 123 VAL C C 13 177.535 0.01 . 1 . . . . . 123 VAL C . 50004 1 560 . 1 . 1 123 123 VAL CA C 13 60.383 0.03 . 1 . . . . . 123 VAL CA . 50004 1 561 . 1 . 1 123 123 VAL CB C 13 30.227 0.01 . 1 . . . . . 123 VAL CB . 50004 1 562 . 1 . 1 123 123 VAL N N 15 122.929 0.00 . 1 . . . . . 123 VAL N . 50004 1 563 . 1 . 1 124 124 VAL H H 1 7.779 0.00 . 1 . . . . . 124 VAL H . 50004 1 564 . 1 . 1 124 124 VAL C C 13 178.715 0.01 . 1 . . . . . 124 VAL C . 50004 1 565 . 1 . 1 124 124 VAL CA C 13 66.315 0.12 . 1 . . . . . 124 VAL CA . 50004 1 566 . 1 . 1 124 124 VAL CB C 13 31.791 0.07 . 1 . . . . . 124 VAL CB . 50004 1 567 . 1 . 1 124 124 VAL N N 15 116.857 0.01 . 1 . . . . . 124 VAL N . 50004 1 568 . 1 . 1 125 125 ALA H H 1 7.530 0.00 . 1 . . . . . 125 ALA H . 50004 1 569 . 1 . 1 125 125 ALA C C 13 179.716 0.00 . 1 . . . . . 125 ALA C . 50004 1 570 . 1 . 1 125 125 ALA CA C 13 56.049 0.00 . 1 . . . . . 125 ALA CA . 50004 1 571 . 1 . 1 125 125 ALA CB C 13 18.515 0.00 . 1 . . . . . 125 ALA CB . 50004 1 572 . 1 . 1 125 125 ALA N N 15 121.509 0.00 . 1 . . . . . 125 ALA N . 50004 1 573 . 1 . 1 126 126 LEU H H 1 8.349 0.00 . 1 . . . . . 126 LEU H . 50004 1 574 . 1 . 1 126 126 LEU C C 13 178.840 0.01 . 1 . . . . . 126 LEU C . 50004 1 575 . 1 . 1 126 126 LEU CA C 13 57.793 0.00 . 1 . . . . . 126 LEU CA . 50004 1 576 . 1 . 1 126 126 LEU CB C 13 41.087 0.00 . 1 . . . . . 126 LEU CB . 50004 1 577 . 1 . 1 126 126 LEU N N 15 114.328 0.00 . 1 . . . . . 126 LEU N . 50004 1 578 . 1 . 1 127 127 SER H H 1 7.984 0.00 . 1 . . . . . 127 SER H . 50004 1 579 . 1 . 1 127 127 SER C C 13 177.817 0.09 . 1 . . . . . 127 SER C . 50004 1 580 . 1 . 1 127 127 SER CA C 13 57.809 0.00 . 1 . . . . . 127 SER CA . 50004 1 581 . 1 . 1 127 127 SER CB C 13 62.858 0.00 . 1 . . . . . 127 SER CB . 50004 1 582 . 1 . 1 127 127 SER N N 15 115.671 0.00 . 1 . . . . . 127 SER N . 50004 1 583 . 1 . 1 128 128 ARG H H 1 8.522 0.00 . 1 . . . . . 128 ARG H . 50004 1 584 . 1 . 1 128 128 ARG C C 13 179.314 0.00 . 1 . . . . . 128 ARG C . 50004 1 585 . 1 . 1 128 128 ARG CA C 13 58.933 0.00 . 1 . . . . . 128 ARG CA . 50004 1 586 . 1 . 1 128 128 ARG CB C 13 29.480 0.00 . 1 . . . . . 128 ARG CB . 50004 1 587 . 1 . 1 128 128 ARG N N 15 119.299 0.01 . 1 . . . . . 128 ARG N . 50004 1 588 . 1 . 1 129 129 LEU H H 1 8.250 0.00 . 1 . . . . . 129 LEU H . 50004 1 589 . 1 . 1 129 129 LEU C C 13 177.700 0.00 . 1 . . . . . 129 LEU C . 50004 1 590 . 1 . 1 129 129 LEU CA C 13 57.966 0.01 . 1 . . . . . 129 LEU CA . 50004 1 591 . 1 . 1 129 129 LEU CB C 13 40.572 0.01 . 1 . . . . . 129 LEU CB . 50004 1 592 . 1 . 1 129 129 LEU N N 15 121.989 0.01 . 1 . . . . . 129 LEU N . 50004 1 593 . 1 . 1 130 130 GLN H H 1 8.428 0.00 . 1 . . . . . 130 GLN H . 50004 1 594 . 1 . 1 130 130 GLN C C 13 177.838 0.01 . 1 . . . . . 130 GLN C . 50004 1 595 . 1 . 1 130 130 GLN CA C 13 60.348 0.00 . 1 . . . . . 130 GLN CA . 50004 1 596 . 1 . 1 130 130 GLN CB C 13 28.801 0.01 . 1 . . . . . 130 GLN CB . 50004 1 597 . 1 . 1 130 130 GLN N N 15 118.436 0.01 . 1 . . . . . 130 GLN N . 50004 1 598 . 1 . 1 131 131 GLY H H 1 7.739 0.00 . 1 . . . . . 131 GLY H . 50004 1 599 . 1 . 1 131 131 GLY C C 13 176.621 0.01 . 1 . . . . . 131 GLY C . 50004 1 600 . 1 . 1 131 131 GLY CA C 13 47.419 0.00 . 1 . . . . . 131 GLY CA . 50004 1 601 . 1 . 1 131 131 GLY N N 15 105.315 0.01 . 1 . . . . . 131 GLY N . 50004 1 602 . 1 . 1 132 132 SER H H 1 8.298 0.00 . 1 . . . . . 132 SER H . 50004 1 603 . 1 . 1 132 132 SER C C 13 176.734 0.03 . 1 . . . . . 132 SER C . 50004 1 604 . 1 . 1 132 132 SER CB C 13 63.296 0.00 . 1 . . . . . 132 SER CB . 50004 1 605 . 1 . 1 132 132 SER N N 15 119.499 0.00 . 1 . . . . . 132 SER N . 50004 1 606 . 1 . 1 133 133 LEU H H 1 8.716 0.00 . 1 . . . . . 133 LEU H . 50004 1 607 . 1 . 1 133 133 LEU C C 13 178.504 0.01 . 1 . . . . . 133 LEU C . 50004 1 608 . 1 . 1 133 133 LEU CA C 13 57.738 0.01 . 1 . . . . . 133 LEU CA . 50004 1 609 . 1 . 1 133 133 LEU CB C 13 41.088 0.01 . 1 . . . . . 133 LEU CB . 50004 1 610 . 1 . 1 133 133 LEU N N 15 122.125 0.00 . 1 . . . . . 133 LEU N . 50004 1 611 . 1 . 1 134 134 GLN H H 1 8.182 0.00 . 1 . . . . . 134 GLN H . 50004 1 612 . 1 . 1 134 134 GLN C C 13 178.688 0.01 . 1 . . . . . 134 GLN C . 50004 1 613 . 1 . 1 134 134 GLN CA C 13 59.403 0.01 . 1 . . . . . 134 GLN CA . 50004 1 614 . 1 . 1 134 134 GLN CB C 13 28.041 0.01 . 1 . . . . . 134 GLN CB . 50004 1 615 . 1 . 1 134 134 GLN N N 15 119.089 0.01 . 1 . . . . . 134 GLN N . 50004 1 616 . 1 . 1 135 135 ASP H H 1 7.735 0.00 . 1 . . . . . 135 ASP H . 50004 1 617 . 1 . 1 135 135 ASP C C 13 178.561 0.01 . 1 . . . . . 135 ASP C . 50004 1 618 . 1 . 1 135 135 ASP CA C 13 54.910 0.00 . 1 . . . . . 135 ASP CA . 50004 1 619 . 1 . 1 135 135 ASP CB C 13 40.617 0.00 . 1 . . . . . 135 ASP CB . 50004 1 620 . 1 . 1 135 135 ASP N N 15 119.580 0.00 . 1 . . . . . 135 ASP N . 50004 1 621 . 1 . 1 136 136 MET H H 1 8.108 0.00 . 1 . . . . . 136 MET H . 50004 1 622 . 1 . 1 136 136 MET C C 13 177.086 0.01 . 1 . . . . . 136 MET C . 50004 1 623 . 1 . 1 136 136 MET CA C 13 60.672 0.01 . 1 . . . . . 136 MET CA . 50004 1 624 . 1 . 1 136 136 MET CB C 13 32.802 0.01 . 1 . . . . . 136 MET CB . 50004 1 625 . 1 . 1 136 136 MET N N 15 119.203 0.05 . 1 . . . . . 136 MET N . 50004 1 626 . 1 . 1 137 137 LEU H H 1 8.317 0.00 . 1 . . . . . 137 LEU H . 50004 1 627 . 1 . 1 137 137 LEU C C 13 178.662 0.18 . 1 . . . . . 137 LEU C . 50004 1 628 . 1 . 1 137 137 LEU CA C 13 58.496 0.00 . 1 . . . . . 137 LEU CA . 50004 1 629 . 1 . 1 137 137 LEU CB C 13 42.121 0.02 . 1 . . . . . 137 LEU CB . 50004 1 630 . 1 . 1 137 137 LEU N N 15 118.645 0.01 . 1 . . . . . 137 LEU N . 50004 1 631 . 1 . 1 138 138 GLU H H 1 7.448 0.00 . 1 . . . . . 138 GLU H . 50004 1 632 . 1 . 1 138 138 GLU C C 13 179.541 0.01 . 1 . . . . . 138 GLU C . 50004 1 633 . 1 . 1 138 138 GLU CA C 13 58.606 0.10 . 1 . . . . . 138 GLU CA . 50004 1 634 . 1 . 1 138 138 GLU CB C 13 29.907 0.00 . 1 . . . . . 138 GLU CB . 50004 1 635 . 1 . 1 138 138 GLU N N 15 116.316 0.01 . 1 . . . . . 138 GLU N . 50004 1 636 . 1 . 1 139 139 GLN H H 1 8.121 0.00 . 1 . . . . . 139 GLN H . 50004 1 637 . 1 . 1 139 139 GLN C C 13 178.918 0.01 . 1 . . . . . 139 GLN C . 50004 1 638 . 1 . 1 139 139 GLN CB C 13 28.486 0.01 . 1 . . . . . 139 GLN CB . 50004 1 639 . 1 . 1 139 139 GLN N N 15 117.087 0.01 . 1 . . . . . 139 GLN N . 50004 1 640 . 1 . 1 140 140 LEU H H 1 8.180 0.00 . 1 . . . . . 140 LEU H . 50004 1 641 . 1 . 1 140 140 LEU C C 13 178.328 0.01 . 1 . . . . . 140 LEU C . 50004 1 642 . 1 . 1 140 140 LEU CA C 13 57.997 0.01 . 1 . . . . . 140 LEU CA . 50004 1 643 . 1 . 1 140 140 LEU CB C 13 41.764 0.02 . 1 . . . . . 140 LEU CB . 50004 1 644 . 1 . 1 140 140 LEU N N 15 119.717 0.01 . 1 . . . . . 140 LEU N . 50004 1 645 . 1 . 1 141 141 ASP H H 1 7.313 0.00 . 1 . . . . . 141 ASP H . 50004 1 646 . 1 . 1 141 141 ASP C C 13 176.497 0.00 . 1 . . . . . 141 ASP C . 50004 1 647 . 1 . 1 141 141 ASP CA C 13 55.576 0.01 . 1 . . . . . 141 ASP CA . 50004 1 648 . 1 . 1 141 141 ASP CB C 13 40.967 0.00 . 1 . . . . . 141 ASP CB . 50004 1 649 . 1 . 1 141 141 ASP N N 15 116.513 0.00 . 1 . . . . . 141 ASP N . 50004 1 650 . 1 . 1 142 142 LEU H H 1 7.586 0.00 . 1 . . . . . 142 LEU H . 50004 1 651 . 1 . 1 142 142 LEU C C 13 176.252 0.01 . 1 . . . . . 142 LEU C . 50004 1 652 . 1 . 1 142 142 LEU CA C 13 54.046 0.01 . 1 . . . . . 142 LEU CA . 50004 1 653 . 1 . 1 142 142 LEU CB C 13 41.042 0.02 . 1 . . . . . 142 LEU CB . 50004 1 654 . 1 . 1 142 142 LEU N N 15 120.915 0.00 . 1 . . . . . 142 LEU N . 50004 1 655 . 1 . 1 143 143 SER H H 1 7.968 0.00 . 1 . . . . . 143 SER H . 50004 1 656 . 1 . 1 143 143 SER CA C 13 57.316 0.00 . 1 . . . . . 143 SER CA . 50004 1 657 . 1 . 1 143 143 SER CB C 13 62.123 0.00 . 1 . . . . . 143 SER CB . 50004 1 658 . 1 . 1 143 143 SER N N 15 112.180 0.00 . 1 . . . . . 143 SER N . 50004 1 659 . 1 . 1 144 144 PRO C C 13 177.478 0.00 . 1 . . . . . 144 PRO C . 50004 1 660 . 1 . 1 144 144 PRO CA C 13 62.935 0.00 . 1 . . . . . 144 PRO CA . 50004 1 661 . 1 . 1 144 144 PRO CB C 13 32.255 0.00 . 1 . . . . . 144 PRO CB . 50004 1 662 . 1 . 1 145 145 GLY H H 1 8.589 0.00 . 1 . . . . . 145 GLY H . 50004 1 663 . 1 . 1 145 145 GLY C C 13 172.489 0.01 . 1 . . . . . 145 GLY C . 50004 1 664 . 1 . 1 145 145 GLY CA C 13 43.733 0.01 . 1 . . . . . 145 GLY CA . 50004 1 665 . 1 . 1 145 145 GLY N N 15 107.679 0.01 . 1 . . . . . 145 GLY N . 50004 1 666 . 1 . 1 146 146 CYS H H 1 8.310 0.00 . 1 . . . . . 146 CYS H . 50004 1 667 . 1 . 1 146 146 CYS C C 13 179.975 0.00 . 1 . . . . . 146 CYS C . 50004 1 668 . 1 . 1 146 146 CYS CA C 13 58.771 0.00 . 1 . . . . . 146 CYS CA . 50004 1 669 . 1 . 1 146 146 CYS CB C 13 38.117 0.00 . 1 . . . . . 146 CYS CB . 50004 1 670 . 1 . 1 146 146 CYS N N 15 121.625 0.00 . 1 . . . . . 146 CYS N . 50004 1 stop_ save_